1-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}-2,3,4,5,6-pentafluorobenzene

• ChemBase编号: 95864
• 分子式: C14H8ClF5O2S2
• 平均质量: 402.787136
• 单一同位素质量: 401.95744028
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H8ClF5O2S2/c15-7-1-3-8(4-2-7)24(21,22)6-5-23-14-12(19)10(17)9(16)11(18)13(14)20/h1-4H,5-6H2
• InChIKey: NCOFKIVQWGXENR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00206558
• PubChem SID: 162082513
• PubChem CID: 2780543

理论计算性质

• Acid pKa: 19.250765
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4535503
• LogD (pH = 7.4): 4.4535503
• Log P: 4.4535503
• 摩尔折射率: 82.5029 cm^3
• 极化性: 31.608068 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true