4-methanesulfinyl-3-methylphenyl dimethyl phosphate

• ChemBase ID: 168934
• Molecular Formular: C10H15O5PS
• Molecular Mass: 278.261861
• Monoisotopic Mass: 278.03778121
• SMILES: c1cc(c(cc1OP(=O)(OC)OC)C)S(=O)C
• Canonical SMILES: COP(=O)(Oc1ccc(c(c1)C)S(=O)C)OC
• InChI: InChI=1S/C10H15O5PS/c1-8-7-9(5-6-10(8)17(4)12)15-16(11,13-2)14-3/h5-7H,1-4H3
• InChIKey: GTZCKTIZOGTWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinyl-3-methylphenyl dimethyl phosphate
• IUPAC Traditional name: 4-methanesulfinyl-3-methylphenyl dimethyl phosphate
• Synonyms: Phosphoric Acid Dimethyl 3-Methyl-4-(methylsulfinyl)phenyl Ester; Phosphoric Acid Dimethyl 4-(Methylsulfinyl)-m-tolyl Ester; Fenoxon Sulfoxide; Fenthion Oxon Sulfoxide; Fenthoxon Sulfoxide

Database IDs

• CAS Number: 6552-13-2
• PubChem SID: 162263066
• PubChem CID: 23047

CALCULATED PROPERTIES

• Acid pKa: 19.382902
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0185728
• LogD (pH = 7.4): 1.0185728
• Log P: 1.0185728
• Molar Refractivity: 67.2792 cm^3
• Polarizability: 26.649223 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 63-65°C

Safety Information

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

DETAILS

Toronto Research Chemicals - F279015

A metabolite of Fenthion (FEN).

REFERENCES

• Buratti, F., et al.: Toxicol. Lett., 167, 245 (2006)
• Buratti, F., et al.: Drug Metab. Dispos., 33, 295 (2006)
• Buratti, F., et al.: Toxicology, 241, 33 (2006)