1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase编号: 797996
• 分子式: C7H4F12O3S
• 平均质量: 396.1506984
• 单一同位素质量: 395.96895363
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)OC(C(F)(F)F)C)(F)F
• Canonical SMILES: CC(C(F)(F)F)OS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H4F12O3S/c1-2(3(8,9)10)22-23(20,21)7(18,19)5(13,14)4(11,12)6(15,16)17/h2H,1H3
• InChIKey: ZYIBENCKBXFJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC传统名: 1,1,1-trifluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• 别名: 1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2,2,2-trifluoro-1-methyl-ethyl ester

登记号

• CAS号: 118334-94-4

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.376889
• LogD (pH = 7.4): 4.376889
• Log P: 4.376889
• 摩尔折射率: 46.6581 cm^3
• 极化性: 18.727142 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

产品相关信息

• 纯度: 97%