4-methanesulfonyl-3-methylphenyl dimethyl phosphate

• ChemBase ID: 168933
• Molecular Formular: C10H15O6PS
• Molecular Mass: 294.261261
• Monoisotopic Mass: 294.03269583
• SMILES: c1cc(c(cc1OP(=O)(OC)OC)C)S(=O)(=O)C
• Canonical SMILES: COP(=O)(Oc1ccc(c(c1)C)S(=O)(=O)C)OC
• InChI: InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
• InChIKey: VUTHWSUXEOILTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-methylphenyl dimethyl phosphate
• IUPAC Traditional name: 4-methanesulfonyl-3-methylphenyl dimethyl phosphate
• Synonyms: Phosphoric Acid Dimethyl 3-Methyl-4-(methylsulfonyl)phenyl Ester; 4-(Methylsulfonyl)-m-cresol Dimethyl Phosphate; Fenoxon Sulfone; Fenthion O-Analog Sulfone; Fenthion Oxon Sulfone; Fenthoxon Sulfone

Database IDs

• CAS Number: 14086-35-2
• PubChem SID: 162263065
• PubChem CID: 26449

CALCULATED PROPERTIES

• Acid pKa: 19.71701
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1254667
• LogD (pH = 7.4): 1.1254667
• Log P: 1.1254667
• Molar Refractivity: 66.9212 cm^3
• Polarizability: 27.256744 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 48-50°C

Safety Information

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

DETAILS

Toronto Research Chemicals - F279010

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)