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

• ChemBase编号: 100107
• 分子式: C20H4F37IO5
• 平均质量: 1154.0881484
• 单一同位素质量: 1153.85126537
• SMILES: O(C(C(F)(F)OC(C(OC(F)(C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(C(CCI)(F)F)(C(F)(F)F)F)C(F)(F)F)(F)F)(C(F)(F)F)F)(C(F)(F)F)F)C(C(C(F)(F)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)(F)F)F)(F)F
• InChI: InChI=1S/C20H4F37IO5/c21-3(22,1-2-58)5(25,11(33,34)35)59-17(50,51)7(27,13(39,40)41)61-19(54,55)9(29,15(45,46)47)63-20(56,57)8(28,14(42,43)44)62-18(52,53)6(26,12(36,37)38)60-16(48,49)4(23,24)10(30,31)32/h1-2H2
• InChIKey: HBGUVXXOAQWMRS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105322
• PubChem CID: 45075692

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 16.011839
• LogD (pH = 7.4): 16.011839
• Log P: 16.011839
• 摩尔折射率: 122.8589 cm^3
• 极化性: 48.03303 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

安全信息

• 保存注意事项: Irritant