45252 <common-name>{3-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-2-{[(3,3,4,4,4-pentafluorobutyl)sulfanyl]methyl}-2-[(phosphonooxy)methyl]propoxy}phosphonic acid</common-name> <description nil="true"/> <cas nil="true"/> <pubchem-id>139596973</pubchem-id> <chemical-formula>C13H20F10O8P2S2</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">2016-06-03T11:48:10Z</created-at> <updated-at type="dateTime">2026-03-26T21:38:38Z</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>OP(O)(=O)OCC(COP(O)(O)=O)(CSCCC(F)(F)C(F)(F)F)CSCCC(F)(F)C(F)(F)F</moldb-smiles> <moldb-formula>C13H20F10O8P2S2</moldb-formula> <moldb-inchi>InChI=1S/C13H20F10O8P2S2/c14-10(15,12(18,19)20)1-3-34-7-9(5-30-32(24,25)26,6-31-33(27,28)29)8-35-4-2-11(16,17)13(21,22)23/h1-8H2,(H2,24,25,26)(H2,27,28,29)</moldb-inchi> <moldb-inchikey>RRRKUEQTSCNVJD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">620.35</moldb-average-mass> <moldb-mono-mass type="decimal">619.991515578</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>CHEM044147</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id>SI00005158</stoff-ident-id> <susdat-id>NS00003856</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>133.52</moldb-polar-surface-area> <moldb-refractivity>104.07089999999997</moldb-refractivity> <moldb-polarizability>45.06208382785866</moldb-polarizability> <moldb-rotatable-bond-count>18</moldb-rotatable-bond-count> <moldb-acceptor-count>6</moldb-acceptor-count> <moldb-donor-count>4</moldb-donor-count> <moldb-pka-strongest-acidic>1.4544655017280297</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>-3</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>1.63</moldb-alogps-logp> <moldb-alogps-logs>-2.40</moldb-alogps-logs> <moldb-alogps-solubility>2.45e+00 g/l</moldb-alogps-solubility> </compound>