45943 <common-name>3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid</common-name> <description nil="true"/> <cas>141915-64-2</cas> <pubchem-id>15076628</pubchem-id> <chemical-formula>C36H62O6S</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">2016-06-03T12:36:58Z</created-at> <updated-at type="dateTime">2026-03-31T17:30:30Z</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>CCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCC)S(O)=O</moldb-smiles> <moldb-formula>C36H62O6S</moldb-formula> <moldb-inchi>InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)</moldb-inchi> <moldb-inchikey>VYKYDOPQYQKXDS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">622.95</moldb-average-mass> <moldb-mono-mass type="decimal">622.42671089</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <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>CHEM044838</chemdb-id> <dsstox-id>DTXSID30567878</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006877</stoff-ident-id> <susdat-id>NS00009084</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>89.9</moldb-polar-surface-area> <moldb-refractivity>181.0219</moldb-refractivity> <moldb-polarizability>79.62543787730885</moldb-polarizability> <moldb-rotatable-bond-count>31</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>0.9029250489293967</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-6.601312436638039</moldb-pka-strongest-basic> <moldb-physiological-charge>-1</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>8.29</moldb-alogps-logp> <moldb-alogps-logs>-5.84</moldb-alogps-logs> <moldb-alogps-solubility>9.11e-04 g/l</moldb-alogps-solubility> </compound>