5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase编号: 231402
• 分子式: C14H11BrClNO4S
• 平均质量: 404.66344
• 单一同位素质量: 402.92806852
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)Br)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: Cc1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Br
• InChI: InChI=1S/C14H11BrClNO4S/c1-8-2-4-11(15)13(6-8)17-22(20,21)9-3-5-12(16)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)
• InChIKey: DFUUULIYBHXCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC传统名: 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoic acid
• 别名: 5-(2-Bromo-5-methyl-phenylsulfamoyl)-2-chloro-benzoic acid

登记号

• MDL号: MFCD03968030
• PubChem SID: 164287312
• PubChem CID: 3820739

理论计算性质

• Acid pKa: 2.7401814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3122016
• LogD (pH = 7.4): 0.49732047
• Log P: 4.0047126
• 摩尔折射率: 87.6152 cm^3
• 极化性: 34.190186 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): 3.846

产品相关信息

• 纯度: 95%