2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoic acid

• ChemBase编号: 99289
• 分子式: C12HF23O5
• 平均质量: 662.0966136
• 单一同位素质量: 661.94567219
• SMILES: O(C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)C(C(OC(C(F)(F)F)(C(=O)O)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C12HF23O5/c13-2(1(36)37,6(18,19)20)38-11(32,33)4(16,8(24,25)26)40-12(34,35)5(17,9(27,28)29)39-10(30,31)3(14,15)7(21,22)23/h(H,36,37)
• InChIKey: HPNULWLLEOKCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoic acid
• IUPAC传统名: 2,3,3,3-tetrafluoro-2-{1,1,2,3,3,3-hexafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propoxy}propanoic acid
• 别名: Perfluoro-2,5-dimethyl-3,6-dioxa-8-propoxynonanoic acid; Perfluoro-2,5,8-trimethyl-3,6,9-trioxadodecanoic acid

登记号

• CAS号: 65294-16-8
• PubChem SID: 162085570
• PubChem CID: 182328

理论计算性质

• Acid pKa: -6.3368554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.240178
• LogD (pH = 7.4): 5.240178
• Log P: 5.249209
• 摩尔折射率: 68.7678 cm^3
• 极化性: 26.877735 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant