88878 <common-name>Octylbenzenesulphonic acid</common-name> <description>Octylbenzenesulphonic acid (C14H22O3S) is an organic compound with an average molecular weight of 270.39 g/mol. Octylbenzenesulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is classified within the superclass of benzenoids. It has been identified in or released from one recorded source: electrical and electronic equipment, specifically gas filled discharge tubes with solid cathode.</description> <cas nil="true"/> <pubchem-id>171153</pubchem-id> <chemical-formula>C14H22O3S</chemical-formula> <weight>270.39</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">2026-04-04T23:22:24Z</created-at> <updated-at type="dateTime">2026-08-28T09:24:57Z</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>CCCCCCCC*.OS(=O)(=O)C1=CC=CC=C1 |c:14,16,t:12,lp:9:2,11:2,12:2,m:8:16.15.14|</moldb-smiles> <moldb-formula>C14H22O3S</moldb-formula> <moldb-inchi>InChI=1/C14H22O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)18(15,16)17/h8-9,11-12H,2-7,10H2,1H3,(H,15,16,17)</moldb-inchi> <moldb-inchikey>QWHHBVWZZLQUIH-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">270.1289656</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM084771</chemdb-id> <dsstox-id>DTXSID00866249</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00049688</susdat-id> <iupac>2-octylbenzenesulfonic 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>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzenesulfonic acids and derivatives</subklass> <paper-count type="integer">1</paper-count> <sync-id>CED0059146</sync-id> <structure-inchikey nil="true"/> <structure-fingerprint>800000000000000040000000000000000000200001000000000002000001000000020001000004000000000000000000000000000000000000000000000100018000000020000020000000000000000000000000000000000020010000000000000000000000000000000000000000000000000000000000000040000000800000040000010000000000000100000000000000000000000010000000000000000000080000000000000008000000088000000000000000000000000000000000000000000000000000000000000000000200000000000000000000000000000040000000010000000000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAATAAAAEgAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIGAGAA AAACAgA0KAAAAAABGQ0AAABBdG9tQXRvbWljTnVtQQEAAABBGyEaAQAAAAAA AAAcACssAQAAACoIAGAAAAABARAAIAAAAAYIACgAAAADAggAKAAAAAMCBkAo AAAAAwQGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwEGQGgA AAADAwELAAEAAQIAAgMAAwQABAUABQYABgcABwgBDAAAACgzIDE3IDE2IDE1 KQMAAABBTlkJCgAKCwgCCgwIAgoNAA0OaAwOD2gMDxBoDBARaAwREmgMEg1o DEIBAAAABg0SERAPDhcEAAAAAAAAABY= </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:32:23Z</structure-indexed-at> </compound>