sodium 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase编号: 97503
• 分子式: C7ClF12NaO2
• 平均质量: 402.4973084
• 单一同位素质量: 401.92928984
• SMILES: FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl.[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]
• InChI: InChI=1S/C7HClF12O2.Na/c8-7(19,20)6(17,18)5(15,16)4(13,14)3(11,12)2(9,10)1(21)22;/h(H,21,22);/q;+1/p-1
• InChIKey: ZWFWMVXZORZWHI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC传统名: sodium 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• 别名: Sodium 7-chloroperfluoroheptanoate

登记号

• MDL号: MFCD00153751
• PubChem SID: 162084110
• PubChem CID: 2782478

理论计算性质

• Acid pKa: -2.3063984
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0894384
• LogD (pH = 7.4): 1.0894158
• Log P: 4.618883
• 摩尔折射率: 52.6658 cm^3
• 极化性: 16.450191 Å^3
• 极化表面积: 40.13 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: Irritant