81604 <common-name>Benzenesulfonic acid, 4-(benzoyloxy)-</common-name> <description nil="true"/> <cas>61308-40-5</cas> <pubchem-id>11022224</pubchem-id> <chemical-formula>C13H10O5S1</chemical-formula> <weight>278.28</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-04T18:20:30Z</created-at> <updated-at type="dateTime">2026-08-27T22:56:03Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>OS(=O)(=O)C1=CC=C(OC(=O)C2=CC=CC=C2)C=C1</moldb-smiles> <moldb-formula>C13H10O5S1</moldb-formula> <moldb-inchi>InChI=1S/C13H10O5S/c14-13(10-4-2-1-3-5-10)18-11-6-8-12(9-7-11)19(15,16)17/h1-9H,(H,15,16,17)</moldb-inchi> <moldb-inchikey>MUCRGCDIWKBUHA-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">278.28</moldb-average-mass> <moldb-mono-mass type="decimal">278.024894</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.3</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>9197406</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM077497</chemdb-id> <dsstox-id>DTXSID40452281</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00040850</susdat-id> <iupac>4-benzoyloxybenzenesulfonic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Phenylpropanoids and polyketides</superklass> <klass>Depsides and depsidones</klass> <subklass nil="true"/> <paper-count type="integer">7</paper-count> <sync-id>CED0039084</sync-id> <structure-inchikey>MUCRGCDIWKBUHA-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000000000000001200000020001000004000000000000000000000000000000000000000000000000008002000020000020000000000100001200000000000000000000010000000000000020000000000000000000000000000000000000000000000000000000800000000000000000000000000100000000000000000000000000000000000000000000084000000000000002000000088000000000000000000000000000000000000000000000000000000000000040000200000000000000000000000000000040000000000400000000000000004000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������(�������(������@(������@h�������@h�������@(�������(�������(�������(������@(������@h�������@h�������@h�������@h�������@h�������@h�������@h�����������������������h���h���h��� � (� � ��h�� h� �h���h���h���h���h���h���h�B������������� ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:28:10Z</structure-indexed-at> </compound>