4-methanesulfinyl-3-methylphenyl dimethyl phosphate

• ChemBase编号: 168934
• 分子式: C10H15O5PS
• 平均质量: 278.261861
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-methanesulfinyl-3-methylphenyl dimethyl phosphate
• IUPAC传统名: 4-methanesulfinyl-3-methylphenyl dimethyl phosphate
• 别名: Phosphoric Acid Dimethyl 3-Methyl-4-(methylsulfinyl)phenyl Ester; Phosphoric Acid Dimethyl 4-(Methylsulfinyl)-m-tolyl Ester; Fenoxon Sulfoxide; Fenthion Oxon Sulfoxide; Fenthoxon Sulfoxide

登记号

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

理论计算性质

• Acid pKa: 19.382902
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0185728
• LogD (pH = 7.4): 1.0185728
• Log P: 1.0185728
• 摩尔折射率: 67.2792 cm^3
• 极化性: 26.649223 Å^3
• 极化表面积: 61.83 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 to Pale Yellow Solid
• 熔点: 63-65°C

安全信息

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

详细说明

Toronto Research Chemicals - F279015

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)