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

• ChemBase编号: 228534
• 分子式: C15H14ClNO4S
• 平均质量: 339.79396
• 单一同位素质量: 339.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C15H14ClNO4S/c1-9-3-4-11(7-10(9)2)17-22(20,21)12-5-6-14(16)13(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)
• InChIKey: OKKFXFCGXAUYLY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02708460
• PubChem SID: 164284444
• PubChem CID: 2322805

理论计算性质

• Acid pKa: 2.7401984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0558459
• LogD (pH = 7.4): 0.16663748
• Log P: 3.7493815
• 摩尔折射率: 85.0336 cm^3
• 极化性: 33.008175 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

• 熔点: 207 - 209°C
• 疏水性(logP): 3.968

产品相关信息

• 纯度: 95%