302049 <common-name>4-(4-tert-butylphenyl)sulfonyl-2,5-dihydroxybenzenesulfonic acid</common-name> <description>4-(4-tert-butylphenyl)sulfonyl-2,5-dihydroxybenzenesulfonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C16H18O7S2 and an average molecular weight of 386.40 g/mol.</description> <cas nil="true"/> <pubchem-id>3042417</pubchem-id> <chemical-formula>C16H18O7S2</chemical-formula> <weight>386.4</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">2026-08-28T19:06:49Z</created-at> <updated-at type="dateTime">2026-08-28T19:06:49Z</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>CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C(=C2)O)S(=O)(=O)O)O</moldb-smiles> <moldb-formula>C16H18O7S2</moldb-formula> <moldb-inchi>InChI=1S/C16H18O7S2/c1-16(2,3)10-4-6-11(7-5-10)24(19,20)14-8-13(18)15(9-12(14)17)25(21,22)23/h4-9,17-18H,1-3H3,(H,21,22,23)</moldb-inchi> <moldb-inchikey>LJHRYCQTDAOIPJ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">386.0493953</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.5</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>CHEM297942</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>4-(4-tert-butylphenyl)sulfonyl-2,5-dihydroxybenzenesulfonic 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" nil="true"/> <sync-id>CED0253273</sync-id> <structure-inchikey>LJHRYCQTDAOIPJ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>400000000000000000002000000000000000000000000000000000000000000000000001000000020000000000800000000000000000000000000000000000000000000000008000000020000020000000000000001000000100000000000000010000000800000010100000000000000000000000000000000000000000000040000000000000000000000000000000000000000000000000000000000000000000001000000000080000000840000000000000080000000000002000000800100000002100000000000000400200000000000000000200000000000000000000000000000040000000000000000000000000000002000000000000</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">2026-09-19T05:11:33Z</structure-indexed-at> </compound>