5509 <common-name>Phosphoric acid, dimethyl 4-(methylthio) phenyl ester</common-name> <description>Phosphoric acid, dimethyl 4-(methylthio) phenyl ester belongs to the phenoxy compounds, a subclass of benzene and substituted derivatives within the organic compounds. It is a member of the benzenoids superclass with the formula C9H13O4PS. This compound has an average molecular weight of 248.23 g/mol.</description> <cas>3254-63-5</cas> <pubchem-id>18621</pubchem-id> <chemical-formula>C9H13O4PS</chemical-formula> <weight>248.24</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">2016-05-19T01:43:54Z</created-at> <updated-at type="dateTime">2026-08-25T12:03:33Z</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>COP(=O)(OC)OC1=CC=C(SC)C=C1</moldb-smiles> <moldb-formula>C9H13O4PS</moldb-formula> <moldb-inchi>InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3</moldb-inchi> <moldb-inchikey>BUDNNLHZOCBLAU-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.23</moldb-average-mass> <moldb-mono-mass type="decimal">248.027217071</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2</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>CHEM004404</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00120531</susdat-id> <iupac>dimethyl (4-methylsulfanylphenyl) phosphate</iupac> <moldb-polar-surface-area>44.760000000000005</moldb-polar-surface-area> <moldb-refractivity>60.63530000000001</moldb-refractivity> <moldb-polarizability>23.480489070136827</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-9.155548373041874</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>1.84</moldb-alogps-logp> <moldb-alogps-logs>-1.75</moldb-alogps-logs> <moldb-alogps-solubility>4.40e+00 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Phenoxy compounds</subklass> <paper-count type="integer">23</paper-count> <sync-id>CED0028843</sync-id> <structure-inchikey>BUDNNLHZOCBLAU-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000000000000000000040800000000000000000080000000000000000000000000000000200000000000000000200000000000000001000002000000000000000000000000000040000000000020000000000100000200000000000000000000001000000040000000000000000000000000000000000000000000000000000040000000100000000000000000000000000000020000000001000000000000000000000000000000080000000000000000008000000000000040000000000000000000000000008000000000000000000000001000000200000000000000000000000000000040000000000000000000000000000000000000000000</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�B������� �����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:01:57Z</structure-indexed-at> </compound>