[dimethyl(2H3)-1,3-dioxolan-4-yl](2H2)methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 178777
• 分子式: C13H18O5S
• 平均质量: 286.34402
• 单一同位素质量: 286.08749468
• SMILES: C1C(COS(=O)(=O)c2ccc(cc2)C)OC(O1)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3
• InChIKey: SRKDUHUULIWXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: [dimethyl(^2H₃)-1,3-dioxolan-4-yl](^2H₂)methyl 4-methylbenzenesulfonate
• 别名: 2,2-Dimethyl-1,3-dioxolane-4-methanol 4-(4-Methylbenzenesulfonate)-d5; 2,2-Dimethyl-1,3-dioxolane-4-methanol p-Toluenesulfonate-d5; (+/-)-1,2-(Isopropylidene)glycerol 3-(p-Toluenesulfonate)-d5; 1,2-Isopropylidenedioxy-3-tosyloxypropane-d5; Solketal Tosylate-d5; NSC 36147-d5; D,L-Tosylisopropylideneglycerol-d5

登记号

• PubChem SID: 164234687
• PubChem CID: 71752640

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4275224
• LogD (pH = 7.4): 2.4275224
• Log P: 2.4275224
• 摩尔折射率: 70.6658 cm^3
• 极化性: 28.679493 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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: Pale Yellow Solid

详细说明

Toronto Research Chemicals - T664977

Protected D,L-Glycerol.

参考文献

• Garcia-Alvarez, I., et al.: J. Med. Chem., 50, 364 (2007)
• Xiong, Z., et al.: Bioorg. Med. Chem. Lett., 18, 1994 (2007)