2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol

• ChemBase编号: 94861
• 分子式: C15H3F29O5
• 平均质量: 814.1350128
• 单一同位素质量: 813.95174158
• SMILES: O(C(F)(F)C(F)(C(F)(F)F)F)C(F)(C(F)(F)F)C(OC(C(F)(F)OC(F)(C(F)(F)F)C(OC(CO)(C(F)(F)F)F)(F)F)(F)C(F)(F)F)(F)F
• Canonical SMILES: OCC(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/C15H3F29O5/c16-2(1-45,7(22,23)24)46-13(39,40)4(19,9(28,29)30)48-15(43,44)6(21,11(34,35)36)49-14(41,42)5(20,10(31,32)33)47-12(37,38)3(17,18)8(25,26)27/h45H,1H2
• InChIKey: XWMIXYNBVNTPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
• IUPAC传统名: 2,4,4,5,7,7,8,10,10,11,13,13,14,14,15,15,15-heptadecafluoro-2,5,8,11-tetrakis(trifluoromethyl)-3,6,9,12-tetraoxapentadecan-1-ol
• 别名: 1H,1H-Perfluoro(2,5,8,11-tetramethyl-3,6,9,12-tetraoxapentadecan-1ol)

登记号

• CAS号: 141977-66-4
• MDL号: MFCD08460480
• PubChem SID: 162081515
• PubChem CID: 17874586

理论计算性质

• Acid pKa: 12.906801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 10.683855
• LogD (pH = 7.4): 10.683854
• Log P: 10.683855
• 摩尔折射率: 85.6406 cm^3
• 极化性: 33.242496 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant