2-hydroxypropyl methanesulfonate

• ChemBase编号: 171225
• 分子式: C4H10O4S
• 平均质量: 154.1848
• 单一同位素质量: 154.0299798
• SMILES: S(=O)(=O)(OCC(O)C)C
• Canonical SMILES: CC(COS(=O)(=O)C)O
• InChI: InChI=1S/C4H10O4S/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3
• InChIKey: CKQAPCVWBGOGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropyl methanesulfonate
• IUPAC传统名: 2-hydroxypropyl methanesulfonate
• 别名: 1,2-Propanediol 1-Methanesulfonate; 2-Hydroxy-1-propyl Methanesulfonate

登记号

• CAS号: 113391-95-0
• PubChem SID: 164227135
• PubChem CID: 13807473

理论计算性质

• Acid pKa: 14.787319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8559398
• LogD (pH = 7.4): -0.85593987
• Log P: -0.8559398
• 摩尔折射率: 31.7249 cm^3
• 极化性: 13.748143 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H952600

Used in the preparation of labeled cocaine analogs.

参考文献

• Carroll, F.I., et al.: J. Med. Chem., 35, 2497 (1992)