Consensus flow list

Tetrapropylenebenzenesulphonic Acid

fo-69d4134c303b1173

Identity

Type
Neutral molecule
CAS
11067-81-5
EC
234-288-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Tetrapropylenebenzenesulphonic Acid

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FODHIQQNHOPUKH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3
IUPAC name chemrof:IUPAC_name 2',3,7,13-tetramethylspiro[12-oxa-11lambda6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide
Molecular formula chemrof:molecular_formula C18H22O3S
Molecular mass chemrof:molecular_mass 318.438
Monoisotopic mass chemrof:monoisotopic_mass 318.128966
SMILES string chemrof:smiles_string CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C

Known URLs

4

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=11067-81-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.159 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3032568 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126611597 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5adae8d1-8cab-4510-aedd-ad0ae7f04f47 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81cadf6b-9bd6-4ab8-ac51-bb56954a9a42 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
41b2c46e-0339-43fc-ac5d-e83ee0ac9d88 Environmental → Air → Indoor EF 3.1 kg 2
0452315b-72fe-4242-bc28-a53e88efeb28 Environmental → Air → Long-term EF 3.1 kg 0
bc7be050-38e9-4223-b7f4-c49b269ce52a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7c4c090b-37a8-44b4-9d51-ba7aae91e0ca Environmental → Air → Unknown EF 3.1 kg 2
105ba566-e5b6-497f-82f2-8b713b332546 Environmental → Ground → Agricultural EF 3.1 kg 2
bf58904d-ad57-4350-a256-975231ea93d6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
55bffa56-3ec4-4f38-9b94-025a7698379b Environmental → Ground → Unknown EF 3.1 kg 2
0a656faa-441a-400d-a8c0-68b5e019bbab Environmental → Water → Long-term EF 3.1 kg 0
9a9daef0-6934-40e9-959f-dfa05a63ff33 Environmental → Water → Ocean EF 3.1 kg 2
a24f3fdb-3a84-47ce-87c6-4a8e8b59aeb3 Environmental → Water → Surface water EF 3.1 kg 2
664b7c9b-e698-42c3-bfff-571978b84796 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-69d4134c303b1173",
  "prefLabel": [
    {
      "@value": "Tetrapropylenebenzenesulphonic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Benzenesulfonic acid, tetrapropylene-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:11067-81-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stepantan H 100",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:11067-81-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrapropylenebenzenesulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:11067-81-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "TPBS",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:11067-81-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H22O3S"
      ],
      "attested_by": {
        "C18H22O3S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:3032568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FODHIQQNHOPUKH-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "FODHIQQNHOPUKH-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:3032568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
      ],
      "attested_by": {
        "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:3032568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3"
      ],
      "attested_by": {
        "InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:3032568"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2',3,7,13-tetramethylspiro[12-oxa-11lambda6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide"
      ],
      "attested_by": {
        "2',3,7,13-tetramethylspiro[12-oxa-11lambda6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3032568"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        318.438
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ],
      "attested_by": {
        "318.438": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        318.128966
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC2=C1C3=C(C4=C2C(C45CC5C)C)S(=O)(=O)OC(C3)C"
          ]
        }
      ],
      "attested_by": {
        "318.128966": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.031.159",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3032568;CAS:11067-81-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[11067-81-5]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "11067-81-5"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3032568",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3032568;CAS:11067-81-5"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[11067-81-5]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126611597",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:3032568;CAS:11067-81-5"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[11067-81-5]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0452315b-72fe-4242-bc28-a53e88efeb28",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "11067-81-5"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=11067-81-5"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "234-288-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=234-288-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.