2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid

• ChemBase编号: 228460
• 分子式: C14H11Cl2NO4S
• 平均质量: 360.21244
• 单一同位素质量: 358.9785842
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Clc1cc(ccc1C)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c1-8-2-3-9(6-13(8)16)17-22(20,21)10-4-5-12(15)11(7-10)14(18)19/h2-7,17H,1H3,(H,18,19)
• InChIKey: SDCKTRXYNWWKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]benzoic acid
• 别名: 2-Chloro-5-(3-chloro-4-methyl-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD02704597
• PubChem SID: 164284370
• PubChem CID: 2318068

理论计算性质

• Acid pKa: 2.7401967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.146105
• LogD (pH = 7.4): 0.23465997
• Log P: 3.8400047
• 摩尔折射率: 84.7972 cm^3
• 极化性: 33.18915 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.256

产品相关信息

• 纯度: 95%