methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate

• ChemBase编号: 96935
• 分子式: C9H3F15O3
• 平均质量: 444.094368
• 单一同位素质量: 443.98426726
• SMILES: FC(C(F)(F)F)(F)C(F)(F)C(F)(F)C(F)(F)OC(C(=O)OC)(F)C(F)(F)F
• Canonical SMILES: COC(=O)C(C(F)(F)F)(OC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C9H3F15O3/c1-26-2(25)3(10,7(17,18)19)27-9(23,24)6(15,16)4(11,12)5(13,14)8(20,21)22/h1H3
• InChIKey: WROKQQSASYUOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
• IUPAC传统名: methyl 2,3,3,3-tetrafluoro-2-[(undecafluoropentyl)oxy]propanoate
• 别名: Methyl 2,3,3,3-tetrafluoro-2-(perfluoropentoxy)propanoate

登记号

• MDL号: MFCD09258950
• PubChem SID: 162083579
• PubChem CID: 45933626

理论计算性质

• Log P: 5.5434785
• 摩尔折射率: 49.2423 cm^3
• 极化性: 19.282879 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5434785
• LogD (pH = 7.4): 5.5434785