methyl 2-(2H5)phenyl(phenyl)methanesulfinylacetate

• ChemBase编号: 174679
• 分子式: C16H16O3S
• 平均质量: 288.36144
• 单一同位素质量: 288.08201537
• SMILES: c1ccccc1C(S(=O)CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CS(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16O3S/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
• InChIKey: JFMZFATUMFWKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(^2H₅)phenyl(phenyl)methanesulfinylacetate
• IUPAC传统名: methyl 2-(^2H₅)phenyl(phenyl)methanesulfinylacetate
• 别名: 2-[Di-(phenyl-d5)-methylsulfinyl]acetic Acid Methyl Ester; Methyl (benzhydrylsulfinyl)acetate-d5; Modafinil Carboxylate-d5 Methyl Ester (Mixture of Diastereomers)

登记号

• PubChem SID: 164230589
• PubChem CID: 45039950

理论计算性质

• Acid pKa: 14.538776
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.485671
• LogD (pH = 7.4): 2.485671
• Log P: 2.485671
• 摩尔折射率: 80.3355 cm^3
• 极化性: 31.684315 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Tetrahydrofuran
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - M482517

Modafinil derivative.

参考文献

• Lehr, H., et al.: J. Med. Chem., 6, 136 (1963)
• Saikawa, I., et al.: Chem. Pharm. Bull., 33, 5534 (1963)