diethyl {[(ethanesulfonyl)methyl]sulfanyl}phosphonate

• ChemBase ID: 176682
• Molecular Formular: C7H17O5PS2
• Molecular Mass: 276.310641
• Monoisotopic Mass: 276.02550227
• SMILES: CCOP(=O)(OCC)SCS(=O)(=O)CC
• Canonical SMILES: CCOP(=O)(SCS(=O)(=O)CC)OCC
• InChI: InChI=1S/C7H17O5PS2/c1-4-11-13(8,12-5-2)14-7-15(9,10)6-3/h4-7H2,1-3H3
• InChIKey: IIMUEPCADBPEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(ethanesulfonyl)methyl]sulfanyl}phosphonate
• IUPAC Traditional name: diethyl [(ethanesulfonyl)methyl]sulfanylphosphonate
• Synonyms: Phosphorothioic Acid O,O-Diethyl S-[(Ethylsulfonyl)methyl] Ester; O,O-Diethyl S-(Ethylsulfonyl)methyl Phosphorothioate; PO-Phorate Sulfone; Phoratoxon Sulfone; Phorate Oxon Sulfone

Database IDs

• CAS Number: 2588-06-9
• PubChem SID: 164232592
• PubChem CID: 17427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41607058
• LogD (pH = 7.4): 0.41607058
• Log P: 0.41607058
• Molar Refractivity: 61.7686 cm^3
• Polarizability: 25.760489 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P353515

Phorate Oxon Sulfone 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)