caesium(1+) ion tridecafluoroheptanoate

• ChemBase编号: 97298
• 分子式: C7CsF13O2
• 平均质量: 495.9583916
• 单一同位素质量: 495.8745221
• SMILES: [O-]C(=O)C(F)(F)C(C(C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F.[Cs+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Cs+]
• InChI: InChI=1S/C7HF13O2.Cs/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20;/h(H,21,22);/q;+1/p-1
• InChIKey: HWGNHDXQPMGZNI-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: caesium(1+) ion tridecafluoroheptanoate
• IUPAC传统名: caesium(1+) tridecafluoroheptanoate
• 别名: Caesium tridecafluoroheptanoate; Caesium perfluoroheptanoate, 5mM in water/acetonitrile (1:1)

登记号

• CAS号: 171198-24-6
• MDL号: MFCD04038276
• PubChem SID: 162083909
• PubChem CID: 2783194

理论计算性质

• Acid pKa: -2.2892892
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8827528
• LogD (pH = 7.4): 0.8827292
• Log P: 4.4121966
• 摩尔折射率: 47.831 cm^3
• 极化性: 14.679298 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