4-methanesulfonyl-3-methylphenyl dimethyl phosphate

• ChemBase编号: 168933
• 分子式: C10H15O6PS
• 平均质量: 294.261261
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-3-methylphenyl dimethyl phosphate
• IUPAC传统名: 4-methanesulfonyl-3-methylphenyl dimethyl phosphate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 19.71701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1254667
• LogD (pH = 7.4): 1.1254667
• Log P: 1.1254667
• 摩尔折射率: 66.9212 cm^3
• 极化性: 27.256744 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 48-50°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F279010

A metabolite of Fenthion (FEN).

参考文献

• 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)