3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid

• ChemBase编号: 99315
• 分子式: C6H5F9O3S
• 平均质量: 328.1527288
• 单一同位素质量: 327.981569
• SMILES: FC(F)(C(F)(C(F)(F)CCS(=O)(=O)O)F)C(F)(F)F
• Canonical SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(CCS(=O)(=O)O)F
• InChI: InChI=1S/C6H5F9O3S/c7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15/h1-2H2,(H,16,17,18)
• InChIKey: TXGIGTRUEITPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid
• IUPAC传统名: 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid
• 别名: 3,3,4,4,5,5,6,6,6-Nonafluorohexane-1-sulphonic acid; 1H,1H,2H,2H-Perfluorohexanesulphonic acid

登记号

• PubChem SID: 162105260
• PubChem CID: 20734543

理论计算性质

• Acid pKa: -2.6396832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1427451
• LogD (pH = 7.4): 0.14274436
• Log P: 2.519143
• 摩尔折射率: 40.5612 cm^3
• 极化性: 16.516163 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive