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

• ChemBase ID: 163674
• Molecular Formular: C11H16ClO3PS3
• Molecular Mass: 358.864701
• Monoisotopic Mass: 357.96877168
• SMILES: c1c(ccc(c1)S(=O)CSP(=S)(OCC)OCC)Cl
• Canonical SMILES: CCOP(=S)(OCC)SCS(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H16ClO3PS3/c1-3-14-16(17,15-4-2)18-9-19(13)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
• InChIKey: LAHNDTNSNGVHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(4-chlorobenzenesulfinyl)methyl]sulfanyl}(sulfanylidene)phosphonite
• IUPAC Traditional name: diethyl [(4-chlorobenzenesulfinyl)methyl]sulfanyl(sulfanylidene)phosphonite
• Synonyms: S-[[(4-Chlorophenyl)sulfinyl]methyl]phosphorodithioic Acid O,O-Diethyl Ester; S-[[(p-Chlorophenyl)sulfinyl]methyl]phosphorodithioic Acid O,O-Diethyl Ester; Carbofenothion Sulfoxide; R 1988; S-(p-Chlorophenylsulfinylmethyl) O,O-Diethyl Phosphorodithioate; Trithion Sulfoxide; Carbophenothion Sulfoxide

Database IDs

• CAS Number: 17297-40-4
• PubChem SID: 162257809
• PubChem CID: 566410

CALCULATED PROPERTIES

• Acid pKa: 18.051783
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4086199
• LogD (pH = 7.4): 3.4086199
• Log P: 3.4086199
• Molar Refractivity: 90.3645 cm^3
• Polarizability: 36.201027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177535

Carbophenothion sulfoxide 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)