1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene

• ChemBase编号: 95865
• 分子式: C14H8ClF5O4S2
• 平均质量: 434.785936
• 单一同位素质量: 433.94726952
• SMILES: S(=O)(=O)(c1c(c(c(c(c1F)F)F)F)F)CCS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H8ClF5O4S2/c15-7-1-3-8(4-2-7)25(21,22)5-6-26(23,24)14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5-6H2
• InChIKey: FNJOEOPAPYQOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene
• IUPAC传统名: 1-[2-(4-chlorobenzenesulfonyl)ethanesulfonyl]-2,3,4,5,6-pentafluorobenzene
• 别名: 1-({2-[(4-chlorophenyl)sulphonyl]ethyl}sulphonyl)-2,3,4,5,6-pentafluorobenzene

登记号

• MDL号: MFCD00114091
• PubChem SID: 162082514
• PubChem CID: 2780545

理论计算性质

• Log P: 3.0775166
• 摩尔折射率: 83.0478 cm^3
• 极化性: 32.92969 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.878687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0775166
• LogD (pH = 7.4): 3.0775166