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

• ChemBase编号: 228698
• 分子式: C15H15NO4S
• 平均质量: 305.3489
• 单一同位素质量: 305.07217897
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H15NO4S/c1-10-3-6-13(9-11(10)2)16-21(19,20)14-7-4-12(5-8-14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: CAAKJBUSPCRHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
• IUPAC传统名: 4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
• 别名: 4-(3,4-Dimethyl-phenylsulfamoyl)-benzoic acid

登记号

• MDL号: MFCD03476378
• PubChem SID: 164284608
• PubChem CID: 2346443

理论计算性质

• Acid pKa: 3.5287325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1807103
• LogD (pH = 7.4): -0.27597508
• Log P: 3.1453369
• 摩尔折射率: 80.2288 cm^3
• 极化性: 31.066828 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: 168 - 170°C
• 疏水性(logP): 3.739

产品相关信息

• 纯度: 95%