diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate

• ChemBase ID: 165396
• Molecular Formular: C8H19O5PS2
• Molecular Mass: 290.337221
• Monoisotopic Mass: 290.04115234
• SMILES: O(P(=O)(SCCS(=O)(=O)CC)OCC)CC
• Canonical SMILES: CCOP(=O)(SCCS(=O)(=O)CC)OCC
• InChI: InChI=1S/C8H19O5PS2/c1-4-12-14(9,13-5-2)15-7-8-16(10,11)6-3/h4-8H2,1-3H3
• InChIKey: VMXCTQSDRPKAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[2-(ethanesulfonyl)ethyl]sulfanyl}phosphonate
• IUPAC Traditional name: diethyl [2-(ethanesulfonyl)ethyl]sulfanylphosphonate
• Synonyms: O,O-Diethyl Phosphorothioic Acid S-[2-(Ethylsulfinyl)ethyl] Ester; Isosystox Sulfoxide; O,O-Diethyl S-[2-(Ethylsulfinyl)ethyl]phosphorothioate; Systox Sulfoxide; Demeton-S Sulfoxide; O,O-Diethylphosphorothioic Acid S-[2-(Ethylsulfonyl)ethyl] Ester; Demeton Sulfone; Demeton Thiol Sulfone; Demeton-S Sulfone; Isosystox Sulfone; O,O-Diethyl S-[2-(Ethylsulfonyl)ethyl]phosphorothioate; Demeton-S Sulfone

Database IDs

• CAS Number: 2496-91-5; 2496-92-6
• PubChem SID: 162259529
• PubChem CID: 17239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28232658
• LogD (pH = 7.4): 0.28232658
• Log P: 0.28232658
• Molar Refractivity: 66.9383 cm^3
• Polarizability: 27.57665 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere; Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D231390

A metabolite of Demeton-S (D231360).

Toronto Research Chemicals - D231385

A metabolite of Demeton-S (D231360).

REFERENCES

• Szeto, S.Y., et al.: J. Agric. Food Chem., 30, 1082 (1982)
• Szeto, S.Y., et al.: J. Agric. Food Chem., 30, 1082 (1982)