Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate

Benzoic acid, 2-[[(4-hydroxyphenyl)sulfonyl]oxy]-, methyl ester
Methyl 2-[[(4-hydroxyphenyl)sulfonyl]oxy]benzoate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	QOIBXXHHWIWXTA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3
IUPAC name chemrof:IUPAC_name	Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate
Molecular formula chemrof:molecular_formula	C14H12O6S
Molecular mass chemrof:molecular_mass	308.311
Monoisotopic mass chemrof:monoisotopic_mass	308.035459
SMILES string chemrof:smiles_string	COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1

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=1432505-97-9	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.233.480	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID401035957	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.208.533D	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/102494927	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q126606541	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
c7a9a281-db1e-4b9a-8eb4-6271c84a0042	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
d17435bb-5d7d-470e-be01-f3b7955d26e7	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
e6ae9250-65ed-4a02-9eff-e63cb70f127a	Environmental → Air → Indoor	EF 3.1	kg	4
04b59275-29b2-49ea-8044-f1fa54aca2c7	Environmental → Air → Long-term	EF 3.1	kg	0
b78b75a0-7e4f-4146-9603-29829ceb0dfb	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
dedcb7ab-66b9-4b53-bac2-a9695b3e2004	Environmental → Air → Unknown	EF 3.1	kg	4
942af70b-b0e2-4d96-8eb7-198ae797da59	Environmental → Ground → Agricultural	EF 3.1	kg	4
5459d0e5-59ed-446c-adda-c151cbb563d7	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
e7b33225-a228-4345-8fd6-e5cd9a7b13a1	Environmental → Ground → Unknown	EF 3.1	kg	4
91b8c456-7f6f-48f1-bcf7-8ed75550f689	Environmental → Water → Long-term	EF 3.1	kg	0
8930093c-8d2f-4df7-ab3e-ea02ddf61db6	Environmental → Water → Ocean	EF 3.1	kg	4
6802e7ff-acc1-4bc0-b9f2-7bf791bfb2dc	Environmental → Water → Surface water	EF 3.1	kg	4
d8a30094-1b45-4c30-8a2c-e69d5e978ac9	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-a4d075caf29cac71",
  "prefLabel": [
    {
      "@value": "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate",
      "@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": "Benzoic acid, 2-[[(4-hydroxyphenyl)sulfonyl]oxy]-, methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1432505-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1432505-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-[[(4-hydroxyphenyl)sulfonyl]oxy]benzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1432505-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1432505-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H12O6S"
      ],
      "attested_by": {
        "C14H12O6S": [
          "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:102494927"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QOIBXXHHWIWXTA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "QOIBXXHHWIWXTA-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:102494927"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C14H12O6S/c1-19-14(16)12-4-2-3-5-13(12)20-21(17,18)11-8-6-10(15)7-9-11/h2-9,15H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate"
        ]
      },
      "attested_by": {
        "Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        308.311
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "308.311": [
          "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": [
        308.035459
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)C1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(=O)c1ccccc1OS(=O)(=O)c1ccc(O)cc1"
          ]
        }
      ],
      "attested_by": {
        "308.035459": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.208.533D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1432505-97-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.233.480",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1432505-97-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1432505-97-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1432505-97-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID401035957",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1432505-97-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/102494927",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1432505-97-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126606541",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:102494927;CAS:1432505-97-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1432505-97-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04b59275-29b2-49ea-8044-f1fa54aca2c7",
    "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": [
        "1432505-97-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1432505-97-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1432505-97-9"
        }
      ],
      "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": [
        "940-793-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=940-793-9"
      ],
      "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"
  ]
}

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

Methyl 2-[(4-hydroxybenzenesulfonyl)oxy]benzoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard