(2R)-2-(2H3)methylhexyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 174347
• 分子式: C14H22O3S
• 平均质量: 270.38768
• 单一同位素质量: 270.12896556
• SMILES: O(C[C@@H](CCCC)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](COS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H22O3S/c1-4-5-6-13(3)11-17-18(15,16)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m1/s1
• InChIKey: AOWAQOSWMSVFSV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₃)methylhexyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: (2R)-2-(^2H₃)methylhexyl 4-methylbenzenesulfonate
• 别名: (2S)-2-(Methyl-d3)-1-hexanol 4-Methylbenzenesulfonate; (S)-2-(Methyl-d3)-1-hexyl Tosylate; (S)-2-Methyl-1-(4-toluenesulfonyloxy)hexane-d3

登记号

• PubChem SID: 164230257
• PubChem CID: 71750615

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6235437
• LogD (pH = 7.4): 4.6235437
• Log P: 4.6235437
• 摩尔折射率: 73.7512 cm^3
• 极化性: 29.803743 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - M330292

Intermediate in the preparation of labelled Prostaglandin derivatives.

参考文献

• Kato, M., et al.: Agric. Biol. Chem., 49, 2479 (1985)