nonafluorobutane-1-sulfonic acid hydrate

• ChemBase编号: 12031
• 分子式: C4H3F9O4S
• 平均质量: 318.1148488
• 单一同位素质量: 317.96083356
• SMILES: C(S(=O)(=O)O)(C(C(C(F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F.O
• InChI: InChI=1S/C4HF9O3S.H2O/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);1H2
• InChIKey: JLEQYJCPIAPLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nonafluorobutane-1-sulfonic acid hydrate
• IUPAC传统名: perfluorobutanesulfonic acid hydrate
• 别名: Nonafluorobutanesulfonic acid hydrate; Nonafluorobutanesulphonic acid hydrate 95%

登记号

• CAS号: 375-73-5
• MDL号: MFCD03410279
• PubChem SID: 160975338
• PubChem CID: 45074793

理论计算性质

• Acid pKa: -3.314291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• 摩尔折射率: 32.3069 cm^3
• 极化性: 13.286682 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: CORROSIVE; Corrosive
• TSCA收录: false