75585 <common-name>Benzenesulfonic acid, 4-(2-bromoethyl)-</common-name> <description nil="true"/> <cas>54322-31-5</cas> <pubchem-id>103071</pubchem-id> <chemical-formula>C8H9Br1O3S1</chemical-formula> <weight>265.13</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">2026-04-04T04:38:00Z</created-at> <updated-at type="dateTime">2026-08-25T04:40:12Z</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(CCBr)C=C1</moldb-smiles> <moldb-formula>C8H9Br1O3S1</moldb-formula> <moldb-inchi>InChI=1S/C8H9BrO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)</moldb-inchi> <moldb-inchikey>XRPCDXSRXPQUKT-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">265.12</moldb-average-mass> <moldb-mono-mass type="decimal">263.945578</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.7</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>93116</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>CHEM071478</chemdb-id> <dsstox-id>DTXSID0068945</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00033040</susdat-id> <iupac>4-(2-bromoethyl)benzenesulfonic 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">5</paper-count> <sync-id>CED0041678</sync-id> <structure-inchikey>XRPCDXSRXPQUKT-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>800000000000000000000000000000000000000000100000000000000201000000020001000000000000000000000000000000010000000000000000000000008000000020000020000000000000001000800000000000000000010000000000000000000000000000000000000000000000000000000000040000000000000000000000008000000000000000000000001000000000000000000000000000000000080000000000000000000000088000000000000000000000000000000000000000000000000000000000000000000220000000000000000000000000000040000000000000000000000000001000000000000000</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�B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T02:40:21Z</structure-indexed-at> </compound>