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

• ChemBase编号: 228471
• 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)ccc1Cl)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1ccc(c(c1)Cl)C)Cl
• InChI: InChI=1S/C14H11Cl2NO4S/c1-8-2-4-10(7-12(8)16)17-22(20,21)13-6-9(14(18)19)3-5-11(13)15/h2-7,17H,1H3,(H,18,19)
• InChIKey: NVBDESMQYRNCMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02700604
• PubChem SID: 164284381
• PubChem CID: 3517367

理论计算性质

• Acid pKa: 3.7923548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1231296
• LogD (pH = 7.4): 0.23893929
• Log P: 3.8400047
• 摩尔折射率: 84.7972 cm^3
• 极化性: 33.196438 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): 4.556

产品相关信息

• 纯度: 95%