4-iodo-1-(4-methylbenzenesulfonyl)-1H-imidazole

• ChemBase编号: 171702
• 分子式: C10H9IN2O2S
• 平均质量: 348.16013
• 单一同位素质量: 347.94294654
• SMILES: c1(ncn(c1)S(=O)(=O)c1ccc(cc1)C)I
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cnc(c1)I
• InChI: InChI=1S/C10H9IN2O2S/c1-8-2-4-9(5-3-8)16(14,15)13-6-10(11)12-7-13/h2-7H,1H3
• InChIKey: GNMAMHYZZVUENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-1-(4-methylbenzenesulfonyl)-1H-imidazole
• IUPAC传统名: 4-iodo-1-(4-methylbenzenesulfonyl)imidazole
• 别名: 4-Iodo-1-[(4-methylphenyl)sulfonyl]-1H-imidazole; 4-Iodo-1-p-tosylimidazole

登记号

• CAS号: 163854-63-5
• PubChem SID: 164227612
• PubChem CID: 3413552

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2589567
• LogD (pH = 7.4): 2.2591014
• Log P: 2.2591033
• 摩尔折射率: 70.1449 cm^3
• 极化性: 27.975142 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 147-148°C

详细说明

Toronto Research Chemicals - I724375

Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.