1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane

• ChemBase编号: 100510
• 分子式: C20H9F32IO5
• 平均质量: 1064.1358324
• 单一同位素质量: 1063.89837443
• SMILES: O(C(C(F)(F)F)C(CCI)(F)F)C(C(OC(C(OC(C(C(F)(F)F)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)(F)F)C(F)(F)F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: ICCC(C(C(F)(F)F)OC(C(C(F)(F)F)OC(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)F)(F)F
• InChI: InChI=1S/C20H9F32IO5/c21-8(22,1-2-53)3(9(23,24)25)54-14(38,39)4(10(26,27)28)55-15(40,41)5(11(29,30)31)56-16(42,43)6(12(32,33)34)57-17(44,45)7(13(35,36)37)58-20(51,52)18(46,47)19(48,49)50/h3-7H,1-2H2
• InChIKey: NAISQOHEAUTPSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
• IUPAC传统名: 1,1,1,2,2,3,3,6,6,9,9,12,12,15,15,18,18-heptadecafluoro-20-iodo-5,8,11,14,17-pentakis(trifluoromethyl)-4,7,10,13,16-pentaoxaicosane
• 别名: 1-Iodo-1H,1H,2H,2H-perfluoro(4,7,10,13,16-pentamethyl-5,8,11,14,17-pentaoxaeicosane) 95%

登记号

• MDL号: MFCD09258948
• PubChem SID: 162087877
• PubChem CID: 44717750

理论计算性质

• Acid pKa: 14.74456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 13.158605
• LogD (pH = 7.4): 13.158605
• Log P: 13.158605
• 摩尔折射率: 122.4269 cm^3
• 极化性: 47.21463 Å^3
• 极化表面积: 46.15 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 沸点: 107-8/0.1mmHg°C