100028 <common-name>3-Oxo-N-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]butyramide</common-name> <description>3-Oxo-N-[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]butyramide belongs to the anilides, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the chemical formula C12H15NO8S2 and an average molecular weight of 365.37 g/mol.</description> <cas>68516-48-3</cas> <pubchem-id>110407</pubchem-id> <chemical-formula>C12H15NO8S2</chemical-formula> <weight>365.4</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">2026-04-05T07:21:17Z</created-at> <updated-at type="dateTime">2026-08-27T20:03:45Z</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(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O</moldb-smiles> <moldb-formula>C12H15NO8S2</moldb-formula> <moldb-inchi>InChI=1/C12H15NO8S2/c1-9(14)8-12(15)13-10-2-4-11(5-3-10)22(16,17)7-6-21-23(18,19)20/h2-5H,6-8H2,1H3,(H,13,15)(H,18,19,20)</moldb-inchi> <moldb-inchikey>MEFNHSZVQXGNFR-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">365.37</moldb-average-mass> <moldb-mono-mass type="decimal">365.0239084</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-0.3</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>CHEM095921</chemdb-id> <dsstox-id>DTXSID7071579</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00062992</susdat-id> <iupac>2-[4-(3-oxobutanoylamino)phenyl]sulfonylethyl hydrogen sulfate</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>Anilides</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0160607</sync-id> <structure-inchikey>MEFNHSZVQXGNFR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40010004000000000801000000000000000000000000100000000000004000000000000000001000000020000000000000000000000000000000040000800000000000000000000008000000000000020000000000100001000000000000000000000010000000010000000000000040000000000000000002000000000400000400040000400000000000000000480000200000000000000000000000000000000000000080000080000080000000000000000000000080000000000000000020000000000010000000000000000000000000000000000000200000000000000008000000000000040000000000400000000000000000000000000000000</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�B�������� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:39:03Z</structure-indexed-at> </compound>