87054 <common-name>1-Fluoro-4-[(4-methylphenyl)sulphonyl]benzene</common-name> <description>1-Fluoro-4-[(4-methylphenyl)sulphonyl]benzene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C13H11FO2S and an average molecular weight of 250.29 g/mol.</description> <cas>1643-97-6</cas> <pubchem-id>74237</pubchem-id> <chemical-formula>C13H11FO2S</chemical-formula> <weight>250.29</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">2026-04-04T22:02:24Z</created-at> <updated-at type="dateTime">2026-08-18T22:39:19Z</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>CC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(F)C=C1</moldb-smiles> <moldb-formula>C13H11FO2S</moldb-formula> <moldb-inchi>InChI=1/C13H11FO2S/c1-10-2-6-12(7-3-10)17(15,16)13-8-4-11(14)5-9-13/h2-9H,1H3</moldb-inchi> <moldb-inchikey>PSDMTXMSQAGPPB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">250.29</moldb-average-mass> <moldb-mono-mass type="decimal">250.0463788</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.2</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>CHEM082947</chemdb-id> <dsstox-id>DTXSID40167742</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00047542</susdat-id> <iupac>1-(4-fluorophenyl)sulfonyl-4-methylbenzene</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>Toluenes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0078005</sync-id> <structure-inchikey>PSDMTXMSQAGPPB-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>2000000000000000000000000000000000001000000000000000000001000000020000000000000000000000000000000000000000000000000000000000000000000000000020000000000010001000000000000000000000000000000000000000000000000000000000000000000000000000000000000040000000000000000000000000000000000000080000000000000000000000000000000000000000080000002000000000000000080000000000000000000000100000000000000000000000020000000000002000000200000000000000000100000000000040000000000080800000000000000002000000000000</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�B�������������� �� ����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:31:14Z</structure-indexed-at> </compound>