4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methyl-1H-imidazole

• ChemBase编号: 82413
• 分子式: C12H11Cl3N2O2S
• 平均质量: 353.65194
• 单一同位素质量: 351.96068164
• SMILES: n1(c(c(Cl)nc1C)Cl)CCS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C12H11Cl3N2O2S/c1-8-16-11(14)12(15)17(8)6-7-20(18,19)10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3
• InChIKey: NGXIWEWRHIXOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methyl-1H-imidazole
• IUPAC传统名: 4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methylimidazole
• 别名: 4,5-dichloro-1-{2-[(4-chlorophenyl)sulphonyl]ethyl}-2-methyl-1H-imidazole

登记号

• MDL号: MFCD00112822
• PubChem SID: 162069532
• PubChem CID: 2778511

理论计算性质

• Acid pKa: 18.915152
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.737692
• LogD (pH = 7.4): 2.742989
• Log P: 2.743057
• 摩尔折射率: 81.423 cm^3
• 极化性: 32.2276 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true