bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate

• ChemBase编号: 94090
• 分子式: C10H4Cl2F16O4S
• 平均质量: 595.0818112
• 单一同位素质量: 593.89518649
• SMILES: O(CC(C(F)(C(F)(F)C(Cl)(F)F)F)(F)F)S(=O)(=O)OCC(C(C(F)(F)C(Cl)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(F)F)(F)F)(COS(=O)(=O)OCC(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C10H4Cl2F16O4S/c11-9(25,26)7(21,22)5(17,18)3(13,14)1-31-33(29,30)32-2-4(15,16)6(19,20)8(23,24)10(12,27)28/h1-2H2
• InChIKey: LEFSNDOCEVPEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• IUPAC传统名: bis(5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl) sulfate
• 别名: Bis(5-chloro-1H,1H-perfluoropentyl) sulphate 97%

登记号

• MDL号: MFCD00153657
• PubChem SID: 162080745
• PubChem CID: 2736016

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4417915
• LogD (pH = 7.4): 6.4417915
• Log P: 6.4417915
• 摩尔折射率: 71.3132 cm^3
• 极化性: 28.915102 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant