3-(methylsulfanyl)propyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 174365
• 分子式: C11H16O3S2
• 平均质量: 260.37294
• 单一同位素质量: 260.05408637
• SMILES: O(CCCSC)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CSCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H16O3S2/c1-10-4-6-11(7-5-10)16(12,13)14-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3
• InChIKey: NPRIBQNSIOYOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methylsulfanyl)propyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 3-(methylsulfanyl)propyl 4-methylbenzenesulfonate
• 别名: 3-(Methylthio)-1-propanol 1-(4-Methylbenzenesulfonate); 3-(Methylthio)propyl 4-Methylbenzenesulfonate; 3-(Methylthio)propyl Tosylate; 3-(Methylthio)-1-(tosyloxy)propane

登记号

• CAS号: 187722-18-5
• PubChem SID: 164230275
• PubChem CID: 15310998

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.053771
• LogD (pH = 7.4): 3.053771
• Log P: 3.053771
• 摩尔折射率: 68.0413 cm^3
• 极化性: 27.350405 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; Ethyl Acetate
• 外观: White Solid

参考文献

• Briscoe, C., et al.: J. Biol. Chem., 278, 11303 (2003)
• Maedler, K., et al.: Clin. Endocrinol. Metab., 90, 501 (2003)