Sodium 4-(6-ethyldecyl)benzenesulfonate

Benzenesulfonic acid, mono-C11-13-branched alkyl derivs., sodium salts

Property	Value
InChI2D key string chemrof:inchi2d_key_string	HLZPFMSGWIVXAK-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string	InChI=1S/C18H30O3S.Na/c1-3-5-9-16(4-2)10-7-6-8-11-17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
IUPAC name chemrof:IUPAC_name	Sodium 4-(6-ethyldecyl)benzenesulfonate
Molecular formula chemrof:molecular_formula	C18H29NaO3S
Molecular mass chemrof:molecular_mass	348.484
Monoisotopic mass chemrof:monoisotopic_mass	348.17351
SMILES string chemrof:smiles_string	CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]

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=68608-89-9	enrich_references.consensus_cas_link

Flow	Context	Source	Unit	CFs
a2dd5967-e3b9-4a23-8ad6-c3ccd832f4fa	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
0699978c-290d-4a8f-80c7-fdc895a18575	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
0987a94e-75c6-48c4-ada0-0b1d63d7e5d9	Environmental → Air → Indoor	EF 3.1	kg	2
ca5c77a1-68dc-4a6c-92e3-3e7d06eda34b	Environmental → Air → Long-term	EF 3.1	kg	0
9c3ddde0-e671-47fa-af78-77106af2f8f3	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
cc4de730-ff41-478d-9cc8-054c4c325a9f	Environmental → Air → Unknown	EF 3.1	kg	2
06a9087e-b0ff-45f3-867a-622673f25a0e	Environmental → Ground → Agricultural	EF 3.1	kg	2
8ae342bb-fd50-403d-989a-c7795f057d42	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
649c9b5a-25f2-4303-b501-98ad92d56aa9	Environmental → Ground → Unknown	EF 3.1	kg	2
2fb2f315-04ee-4d33-bf57-57648238486d	Environmental → Water → Long-term	EF 3.1	kg	0
d7260d25-b11a-47b9-98b6-2f8467fb43c5	Environmental → Water → Ocean	EF 3.1	kg	2
709758cb-951d-4e1a-ab84-d2dd3c77da47	Environmental → Water → Surface water	EF 3.1	kg	2
d8db5805-78df-4cbc-bfd3-f823ac6729fc	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (52 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-b02b20b8033a3716",
  "prefLabel": [
    {
      "@value": "Sodium 4-(6-ethyldecyl)benzenesulfonate",
      "@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, mono-C11-13-branched alkyl derivs., sodium salts",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:68608-89-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=68608-89-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Sodium 4-(6-ethyldecyl)benzenesulfonate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Sodium 4-(6-ethyldecyl)benzenesulfonate"
        ]
      },
      "attested_by": {
        "Sodium 4-(6-ethyldecyl)benzenesulfonate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium 4-(6-ethyldecyl)benzenesulfonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C18H30O3S.Na/c1-3-5-9-16(4-2)10-7-6-8-11-17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium 4-(6-ethyldecyl)benzenesulfonate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C18H30O3S.Na/c1-3-5-9-16(4-2)10-7-6-8-11-17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "HLZPFMSGWIVXAK-UHFFFAOYSA-M"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
        ]
      },
      "attested_by": {
        "HLZPFMSGWIVXAK-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C18H29NaO3S"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
        ]
      },
      "attested_by": {
        "C18H29NaO3S": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        348.484
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
        ]
      },
      "attested_by": {
        "348.484": [
          "rdkit_post_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": [
        348.17351
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CCCCC(CC)CCCCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]"
        ]
      },
      "attested_by": {
        "348.17351": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-89-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "68608-89-9"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0699978c-290d-4a8f-80c7-fdc895a18575",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "68608-89-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=68608-89-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=68608-89-9"
        }
      ],
      "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": [
        "271-808-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=271-808-0"
      ],
      "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/ChemicalSalt"
  ]
}

Sodium 4-(6-ethyldecyl)benzenesulfonate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard