1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate

• ChemBase编号: 93163
• 分子式: C7H2F7NO3S
• 平均质量: 313.1495024
• 单一同位素质量: 312.96436147
• SMILES: [n+]1(c(cc(cc1C(F)(F)F)C(F)(F)F)S(=O)(=O)[O-])F
• Canonical SMILES: F[n+]1c(cc(cc1S(=O)(=O)[O-])C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F7NO3S/c8-6(9,10)3-1-4(7(11,12)13)15(14)5(2-3)19(16,17)18/h1-2H
• InChIKey: LWZRPYZXABAHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
• IUPAC传统名: 1-fluoro-4,6-bis(trifluoromethyl)pyridin-1-ium-2-sulfonate
• 别名: N-Fluoro-4,6-bis(trifluoromethyl)pyridinium-2-sulphonate

登记号

• CAS号: 147541-03-5
• MDL号: MFCD00236131
• PubChem SID: 162079848
• PubChem CID: 2737291

理论计算性质

• Acid pKa: -4.4388537
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4143914
• LogD (pH = 7.4): 1.4143914
• Log P: -0.60920984
• 摩尔折射率: 47.8508 cm^3
• 极化性: 17.622883 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172-174(dec.)°C

安全信息

• 保存注意事项: Irritant