4,5-dichloro-1-{[4-(4-chlorobenzenesulfonyl)-3-methylthiophen-2-yl]sulfonyl}-1H-imidazole

• ChemBase编号: 82614
• 分子式: C14H9Cl3N2O4S3
• 平均质量: 471.78626
• 单一同位素质量: 469.87900282
• SMILES: S(=O)(=O)(n1c(c(Cl)nc1)Cl)c1c(c(cs1)S(=O)(=O)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1csc(c1C)S(=O)(=O)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl3N2O4S3/c1-8-11(25(20,21)10-4-2-9(15)3-5-10)6-24-14(8)26(22,23)19-7-18-12(16)13(19)17/h2-7H,1H3
• InChIKey: RJDZNUCLWVFVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dichloro-1-{[4-(4-chlorobenzenesulfonyl)-3-methylthiophen-2-yl]sulfonyl}-1H-imidazole
• IUPAC传统名: 4,5-dichloro-1-[4-(4-chlorobenzenesulfonyl)-3-methylthiophen-2-ylsulfonyl]imidazole
• 别名: 4,5-dichloro-1-({4-[(4-chlorophenyl)sulphonyl]-3-methyl-2-thienyl}sulphonyl)-1H-imidazole

登记号

• MDL号: MFCD00107642
• PubChem SID: 162069733
• PubChem CID: 2778836

理论计算性质

• Acid pKa: 19.464468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9461613
• LogD (pH = 7.4): 3.9461656
• Log P: 3.9461656
• 摩尔折射率: 102.349 cm^3
• 极化性: 41.465096 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true