azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase编号: 97768
• 分子式: C6F11NO3
• 平均质量: 343.0515352
• 单一同位素质量: 342.97025329
• SMILES: O(C(C(F)(F)C(F)(F)F)(F)F)C(C(=O)[O-])(F)C(F)(F)F.[N+]
• Canonical SMILES: [O-]C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F.[N+]
• InChI: InChI=1S/C6HF11O3.N/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15;/h(H,18,19);/q;+1/p-1
• InChIKey: KGSWOFVSDKFUGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC传统名: azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• 别名: Ammonium 2-(heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoate; Ammonium perfluoro(2-methyl-3-oxahexanoate)

登记号

• PubChem SID: 162104982
• PubChem CID: 71300084

理论计算性质

• Acid pKa: -0.7727879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4676141
• LogD (pH = 7.4): 0.4668412
• Log P: 3.996299
• 摩尔折射率: 45.9743 cm^3
• 极化性: 13.59545 Å^3
• 极化表面积: 49.36 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: Harmful