ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate

• ChemBase编号: 800314
• 分子式: C10H13F3O5S
• 平均质量: 302.2674296
• 单一同位素质量: 302.04357918
• SMILES: C1(=C(CCCC1)OS(=O)(=O)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CCCC1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C10H13F3O5S/c1-2-17-9(14)7-5-3-4-6-8(7)18-19(15,16)10(11,12)13/h2-6H2,1H3
• InChIKey: VWIUHGUFSGOXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
• IUPAC传统名: ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
• 别名: 2-Trifluoromethanesulfonyloxy-cyclohex-1-enecarboxylic acid ethyl ester

登记号

• CAS号: 122135-83-5

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.164101
• LogD (pH = 7.4): 3.164101
• Log P: 3.164101
• 摩尔折射率: 59.4887 cm^3
• 极化性: 23.550184 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%