diethyl {[(4-chlorobenzenesulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite

• ChemBase ID: 163675
• Molecular Formular: C11H16ClO4PS3
• Molecular Mass: 374.864101
• Monoisotopic Mass: 373.9636863
• SMILES: c1c(ccc(c1)S(=O)(=O)CSP(=S)(OCC)OCC)Cl
• Canonical SMILES: CCOP(=S)(OCC)SCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H16ClO4PS3/c1-3-15-17(18,16-4-2)19-9-20(13,14)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: CBXRYOZUHFXMRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(4-chlorobenzenesulfonyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl [(4-chlorobenzenesulfonyl)methyl]sulfanyl(sulfanylidene)phosphonite
• Synonyms: O,O-Diethyl S-(p-chlorophenylsulfonyl)methyl Phosphorodithioate; R 1776; S-p-Chlorophenylsulfonylmethyl O,O-Diethyl Phosphorodithioate; Carbophenothion Sulfone; S-[[(4-Chlorophenyl)sulfonyl]methyl]phosphorodithioic Acid O,O-Diethyl Ester

Database IDs

• CAS Number: 16662-85-4
• PubChem SID: 162257810
• PubChem CID: 177774

CALCULATED PROPERTIES

• Acid pKa: 18.09529
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.515514
• LogD (pH = 7.4): 3.515514
• Log P: 3.515514
• Molar Refractivity: 89.4273 cm^3
• Polarizability: 36.78508 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177540

Carbophenothion Sulfone is a metabolite of the Carbophenothion pesticide (C177525).

REFERENCES

• Hill, R., et al.: Environ. Res., 71, 99 (1995)
• Lu, C., et al.: Environ. Health Perspect., 116, 537 (1995)