bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate

• ChemBase编号: 94095
• 分子式: C22H6F40O4S
• 平均质量: 1126.281768
• 单一同位素质量: 1125.93480847
• SMILES: FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(COS(=O)(=O)OCC(C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)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/C22H6F40O4S/c23-3(24)7(31,32)11(39,40)15(47,48)19(55,56)21(59,60)17(51,52)13(43,44)9(35,36)5(27,28)1-65-67(63,64)66-2-6(29,30)10(37,38)14(45,46)18(53,54)22(61,62)20(57,58)16(49,50)12(41,42)8(33,34)4(25)26/h3-4H,1-2H2
• InChIKey: LPSCZEZGYNWAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate
• IUPAC传统名: bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl) sulfate
• 别名: Bis(1H,1H,11H-perfluoroundecyl) sulphate 97%

登记号

• MDL号: MFCD00153661
• PubChem SID: 162080750
• PubChem CID: 2736024

理论计算性质

• Acid pKa: 19.485748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 13.45861
• LogD (pH = 7.4): 13.45861
• Log P: 13.45861
• 摩尔折射率: 115.8802 cm^3
• 极化性: 47.86539 Å^3
• 极化表面积: 52.6 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