diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate

• ChemBase编号: 167370
• 分子式: C12H19O6PS
• 平均质量: 322.314421
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• IUPAC传统名: diethyl [(4-methylbenzenesulfonyl)oxy]methanephosphonate
• 别名: 对甲苯磺酰氧甲基膦酸二乙酯; 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

登记号

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7092423
• LogD (pH = 7.4): 2.7092423
• Log P: 2.7092423
• 摩尔折射率: 75.2425 cm^3
• 极化性: 30.916225 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - D445260

A useful synthetic intermediate.