5494 <common-name>Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-</common-name> <description>Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O- belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C13H12NO4PS and an average molecular weight of 309.28 g/mol. This compound is further classified within the superclass of benzenoids.</description> <cas>2665-30-7</cas> <pubchem-id>17571</pubchem-id> <chemical-formula>C13H12NO4PS</chemical-formula> <weight>309.28</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">2016-05-19T01:43:23Z</created-at> <updated-at type="dateTime">2026-08-18T23:08:39Z</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>CP(=S)(OC1=CC=CC=C1)OC1=CC=C(C=C1)N(=O)=O</moldb-smiles> <moldb-formula>C13H12NO4PS</moldb-formula> <moldb-inchi>InChI=1S/C13H12NO4PS/c1-19(20,17-12-5-3-2-4-6-12)18-13-9-7-11(8-10-13)14(15)16/h2-10H,1H3</moldb-inchi> <moldb-inchikey>VCLYJTVFGQHHHD-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">309.28</moldb-average-mass> <moldb-mono-mass type="decimal">309.022466042</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5.2</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>CHEM004389</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00125916</susdat-id> <iupac>methyl-(4-nitrophenoxy)-phenoxy-sulfanylidene-lambda5-phosphane</iupac> <moldb-polar-surface-area>64.28</moldb-polar-surface-area> <moldb-refractivity>81.0134</moldb-refractivity> <moldb-polarizability>28.33149524599084</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>4.67</moldb-alogps-logp> <moldb-alogps-logs>-5.32</moldb-alogps-logs> <moldb-alogps-solubility>1.47e-03 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Nitrobenzenes</subklass> <paper-count type="integer">12</paper-count> <sync-id>CED0033872</sync-id> <structure-inchikey>VCLYJTVFGQHHHD-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>80000000000000000040000000000000000000000080000000000000000000000000000000200002000000000004000000000000000000000000000000000000000000200000000000000000000020000000000101001200000000420040000000000000000200000000000000000000000000000000000000000000000000000040000000800000000000000000000000001100000000000000000020000000000000000000000000080000000000000000008000000000000000000000000000000000000000000000000000000000000000000040000200000000000000420000000000000040000000000000000000001000000000000400000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`������� ������(�������(������@(������@h�������@h�������@h�������@h�������@h��������(������@(������@h�������@h�������@(������@h�������@h��������*��������*���ÿ����(������������������ ��h���h���h���h�� h�� � � ��h�� h� �h���h���h��� �� ��(� �h���h�B��������� ��� ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:01:56Z</structure-indexed-at> </compound>