78287 <common-name>Benzenesulfonyl chloride, 2,3-dimethyl-5-nitro-</common-name> <description>Benzenesulfonyl chloride, 2,3-dimethyl-5-nitro- belongs to the benzenesulfonyl compounds, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C8H8Cl1N1O4S1 and an average molecular weight of 249.67 g/mol.</description> <cas>68631-04-9</cas> <pubchem-id>111492</pubchem-id> <chemical-formula>C8H8Cl1N1O4S1</chemical-formula> <weight>249.67</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">2026-04-04T11:53:30Z</created-at> <updated-at type="dateTime">2026-08-25T02:58:32Z</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(=CC(=C1C)S(Cl)(=O)=O)[N+]([O-])=O</moldb-smiles> <moldb-formula>C8H8Cl1N1O4S1</moldb-formula> <moldb-inchi>InChI=1S/C8H8ClNO4S/c1-5-3-7(10(11)12)4-8(6(5)2)15(9,13)14/h3-4H,1-2H3</moldb-inchi> <moldb-inchikey>VPPPQFAKKFQYGQ-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">249.67</moldb-average-mass> <moldb-mono-mass type="decimal">248.986256</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>100043</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>CHEM074180</chemdb-id> <dsstox-id>DTXSID5071705</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00036670</susdat-id> <iupac>2,3-dimethyl-5-nitrobenzenesulfonyl chloride</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>Benzenesulfonyl compounds</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0169299</sync-id> <structure-inchikey>VPPPQFAKKFQYGQ-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>200004000000000000000000000000000080000000000000000000000020000000000800000000000000000000000080000000000000000000000000000000000000020000000000000001000000000400000000000000000000200000000100000000000000000000000002000000000000000000040000000000000000000000000000000001000000000000000000020100000000000000000000000080900000080000000000000080000000000000000000000000000000000000000000000000010000000002001000000000000000000400400000000000040000000000000000000001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAPAAAADwAAAIABBgBgAAAAAQMGQCgAAAAD BAZAaAAAAAMDAQZAKAAAAAMEBkBoAAAAAwMBBkAoAAAAAwQGQCgAAAADBAYA YAAAAAEDEAAgAAAABhEAIAAAAAEIACgAAAADAggAKAAAAAMCByAqAAAAAQME CCAqAAAA/wMBCAAoAAAAAwILAAEAAQJoDAIDaAwDBGgMBAVoDAUGaAwGBwAF CAAICQAICggCCAsIAgMMIAwNIAwOKAIGAWgMQgEAAAAGAQYFBAMCFwQAAAAA AAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:47Z</structure-indexed-at> </compound>