Brightway Flows 1.0
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4-methylbenzenesulfonyl Isocyanate

fo-8e9d74e99db88bd1

Identity

Type
Neutral molecule
CAS
4083-64-1
EC
223-810-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-methylbenzenesulfonyl Isocyanate

Alternative labels

17

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VLJQDHDVZJXNQL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3
IUPAC name chemrof:IUPAC_name 4-methylbenzenesulfonyl Isocyanate
Molecular formula chemrof:molecular_formula C8H7NO3S
Molecular mass chemrof:molecular_mass 197.215
Monoisotopic mass chemrof:monoisotopic_mass 197.014664
SMILES string chemrof:smiles_string Cc1ccc(S(=O)(=O)N=C=O)cc1

Known URLs

8

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=4083-64-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.646 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1027558 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1879981 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H9004FJX6V enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J195C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/77703 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27279783 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bb77ec65-9725-4a8c-8a45-ae7608d104d4 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
533414b7-96d6-4733-9488-545b61b64318 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
01ec9866-a496-40ea-be5a-f8591e21bcc5 Environmental → Air → Indoor EF 3.1 kg 4
91ac57bb-20fe-4d7c-a4dd-25657ae36fda Environmental → Air → Long-term EF 3.1 kg 0
021b1aec-36b4-4508-be2e-d9fb3f7af11b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
88c35878-30d0-46bb-be70-7794e7201541 Environmental → Air → Unknown EF 3.1 kg 4
5b521d81-1ec3-471c-8463-be03839533b3 Environmental → Ground → Agricultural EF 3.1 kg 4
07abe50b-76fd-4e25-b962-0ca051b034f3 Environmental → Ground → Non-agricultural EF 3.1 kg 4
559f10e5-2501-4aa0-b6b6-ddb1730b1733 Environmental → Ground → Unknown EF 3.1 kg 4
c5019e70-7d31-4575-9443-390fbccbc5d0 Environmental → Water → Long-term EF 3.1 kg 0
3dd27347-e17c-4876-8988-784fcb77beb4 Environmental → Water → Ocean EF 3.1 kg 4
6c7774d4-bd69-4760-b750-94d7dac533e2 Environmental → Water → Surface water EF 3.1 kg 4
bccaf99f-bbaa-4c99-95f9-9b944719a89b Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-8e9d74e99db88bd1",
  "prefLabel": [
    {
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  ],
  "altLabel": [
    {
      "@value": "4-Methylbenzene-1-sulfonyl isocyanate",
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    },
    {
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    },
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    },
    {
      "@value": "4-Toluolsulfonyl isocyanate",
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    {
      "@value": "Benzenesulfonyl isocyanate, 4-methyl-",
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      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "4083-64-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4083-64-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=4083-64-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "223-810-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=223-810-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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