1-[({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxy)sulfonyl]-4-methylbenzene

• ChemBase编号: 11979
• 分子式: C19H18F6O6S2
• 平均质量: 520.4630392
• 单一同位素质量: 520.04489962
• SMILES: C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)(F)F
• Canonical SMILES: FC(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)F
• InChI: InChI=1S/C19H18F6O6S2/c1-13-3-7-15(8-4-13)32(26,27)30-11-17(20,21)19(24,25)18(22,23)12-31-33(28,29)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: LWISLGXGKZSROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxy)sulfonyl]-4-methylbenzene
• IUPAC传统名: 1-({2,2,3,3,4,4-hexafluoro-5-[(4-methylbenzenesulfonyl)oxy]pentyl}oxysulfonyl)-4-methylbenzene
• 别名: 2,2,3,3,4,4-Hexafluoropentane-1,5-diyl bis(4-methylbenzenesulfonate); 2,2,3,3,4,4-Hexafluoropentane-1,5-diyl bis(4-toluenesulphonate)

登记号

• CAS号: 632-01-9
• MDL号: MFCD00054677
• PubChem SID: 160975286
• PubChem CID: 307862

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0214725
• LogD (pH = 7.4): 6.0214725
• Log P: 6.0214725
• 摩尔折射率: 104.443 cm^3
• 极化性: 41.367256 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Harmful; IRRITANT, IRRITANT-HARMFUL
• TSCA收录: false

产品相关信息

• 纯度: 97%