diethyl {[(ethanesulfinyl)methyl]sulfanyl}phosphonate

• ChemBase ID: 90343
• Molecular Formular: C7H17O4PS2
• Molecular Mass: 260.311241
• Monoisotopic Mass: 260.03058765
• SMILES: P(=O)(SCS(=O)CC)(OCC)OCC
• Canonical SMILES: CCOP(=O)(SCS(=O)CC)OCC
• InChI: InChI=1S/C7H17O4PS2/c1-4-10-12(8,11-5-2)13-7-14(9)6-3/h4-7H2,1-3H3
• InChIKey: RCRHKXGEYNVPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(ethanesulfinyl)methyl]sulfanyl}phosphonate
• IUPAC Traditional name: phorate oxon sulfoxide
• Synonyms: Phosphorothioic Acid O,O-Diethyl S-[(Ethylsulfinyl)methyl] Ester; Phoratoxon Sulfoxide; Phorate Oxon Sulfoxide; Phorate-sulphoxide; O,O-Diethyl S-[(ethylsulphinyl)methyl] thiophosphate

Database IDs

• CAS Number: 2588-05-8
• MDL Number: MFCD00155406
• PubChem SID: 162077160
• PubChem CID: 17426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30917668
• LogD (pH = 7.4): 0.30917668
• Log P: 0.30917668
• Molar Refractivity: 62.5954 cm^3
• Polarizability: 25.133137 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6.5°C
• Boiling Point: 80.7°C
• Flash Point: -26°C
• Density: 0.78

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant

DETAILS

Toronto Research Chemicals - P353520

Phorate Oxon Sulfoxide is a major metabolite of Phorate (P353500), an inhibitor of acetylcholinesterase and pseudocholinesterase.

REFERENCES

• Boshoff, P.R., et al.: J. Agr. Food Chem., 27, 626 (1979)