78130 <common-name>Benzenesulfonic acid, 3-chloro-4-methyl-5-nitro-</common-name> <description>Benzenesulfonic acid, 3-chloro-4-methyl-5-nitro- belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the chemical formula C7H6Cl1N1O5S1 and an average molecular weight of 251.64 g/mol.</description> <cas>68189-28-6</cas> <pubchem-id>109710</pubchem-id> <chemical-formula>C7H6Cl1N1O5S1</chemical-formula> <weight>251.64</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">2026-04-04T11:32:44Z</created-at> <updated-at type="dateTime">2026-08-24T04:52:28Z</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=C(C=C(C=C1Cl)S(O)(=O)=O)[N+]([O-])=O</moldb-smiles> <moldb-formula>C7H6Cl1N1O5S1</moldb-formula> <moldb-inchi>InChI=1S/C7H6ClNO5S/c1-4-6(8)2-5(15(12,13)14)3-7(4)9(10)11/h2-3H,1H3,(H,12,13,14)</moldb-inchi> <moldb-inchikey>PFQCWESEIXPRLI-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.64</moldb-average-mass> <moldb-mono-mass type="decimal">250.965521</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>1.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>98588</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>CHEM074023</chemdb-id> <dsstox-id>DTXSID4071217</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00036465</susdat-id> <iupac>3-chloro-4-methyl-5-nitrobenzenesulfonic 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">0</paper-count> <sync-id>CED0094941</sync-id> <structure-inchikey>PFQCWESEIXPRLI-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000210000000001000000022002000000002000002000000000000000000000000000000000400000008000000020000020000000000000001800000000400000000000010000000200000000100000000000000000000000000000000000000000000040000000000000000000000000000000001000000000000000000000000000000000000000040000080000000000000000000000088000000000000000000000000000000000000000000000000010000000002000000000000000000000000000000000000040000000000000080000001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������@(������@(������@h�������@(������@h�������@(������� ������ ������`�������(�������(������ *������� *���ÿ����(�����������h���h���h���h���h�������� �� �������� � ��(���h�B���������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:39Z</structure-indexed-at> </compound>