45239 <common-name>2,3,4,5-tetrachloro-6-[[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]carbamoyl]benzoic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>162831</pubchem-id> <chemical-formula>C22H6Cl4F17NO6S</chemical-formula> <weight nil="true"/> <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">2016-06-03T11:46:26Z</created-at> <updated-at type="dateTime">2026-03-31T20:15:30Z</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>OC(=O)C1=C(C(O)=NC2=CC(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC=C2)C(Cl)=C(Cl)C(Cl)=C1Cl</moldb-smiles> <moldb-formula>C22H6Cl4F17NO6S</moldb-formula> <moldb-inchi>InChI=1S/C22H6Cl4F17NO6S/c23-9-7(8(14(46)47)10(24)12(26)11(9)25)13(45)44-5-2-1-3-6(4-5)50-51(48,49)22(42,43)20(37,38)18(33,34)16(29,30)15(27,28)17(31,32)19(35,36)21(39,40)41/h1-4H,(H,44,45)(H,46,47)</moldb-inchi> <moldb-inchikey>MHLSLBDGGOWEJB-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">877.12</moldb-average-mass> <moldb-mono-mass type="decimal">874.8398477</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>142950</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>CHEM044134</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>PubChem</stoff-ident-origin> <stoff-ident-id>SI00005108</stoff-ident-id> <susdat-id>NS00011426</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>113.26</moldb-polar-surface-area> <moldb-refractivity>138.00280000000006</moldb-refractivity> <moldb-polarizability>55.554224080960125</moldb-polarizability> <moldb-rotatable-bond-count>13</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>2</moldb-donor-count> <moldb-pka-strongest-acidic>1.5173862006269991</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.0548252904205806</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>6.22</moldb-alogps-logp> <moldb-alogps-logs>-5.21</moldb-alogps-logs> <moldb-alogps-solubility>5.44e-03 g/l</moldb-alogps-solubility> </compound>