diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate

• ChemBase ID: 167370
• Molecular Formular: C12H19O6PS
• Molecular Mass: 322.314421
• Monoisotopic Mass: 322.06399596
• SMILES: c1c(ccc(c1)S(=O)(=O)OCP(=O)(OCC)OCC)C
• Canonical SMILES: CCOP(=O)(COS(=O)(=O)c1ccc(cc1)C)OCC
• InChI: InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
• InChIKey: UOEFFQWLRUBDME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• IUPAC Traditional name: diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• Synonyms: Diethyl p-toluenesulfonyloxy Methylphosphonate (DMESP/TSDEP/DESMP); P-[[[(4-Methylphenyl)sulfonyl]oxy]methyl]phosphonic Acid Diethyl Ester; Tosyloxymethyl Diethyl Phosphonate; [[[(4-Tolyl)sulfonyl]oxy]methyl]phosphonic Acid Diethyl Ester; Diethyl p-Toluenesulfonyloxymethylphosphonate; (Diethoxyphosphoryl)methyl 4-methylbenzenesulfonate; 对甲苯磺酰氧甲基膦酸二乙酯

Database IDs

• CAS Number: 31618-90-3
• PubChem SID: 162261503
• PubChem CID: 4193599

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7092423
• LogD (pH = 7.4): 2.7092423
• Log P: 2.7092423
• Molar Refractivity: 75.2425 cm^3
• Polarizability: 30.916225 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - D445260

A useful synthetic intermediate.