2-methyl-5-[(2-methylphenyl)sulfamoyl]benzoic acid

• ChemBase编号: 252313
• 分子式: C15H15NO4S
• 平均质量: 305.3489
• 单一同位素质量: 305.07217897
• SMILES: S(=O)(=O)(Nc1c(C)cccc1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: Cc1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO4S/c1-10-7-8-12(9-13(10)15(17)18)21(19,20)16-14-6-4-3-5-11(14)2/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: JRNVPZSAURGQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(2-methylphenyl)sulfamoyl]benzoic acid
• IUPAC传统名: 2-methyl-5-[(2-methylphenyl)sulfamoyl]benzoic acid
• 别名: 2-methyl-5-{[(2-methylphenyl)amino]sulfonyl}benzoic acid

登记号

• MDL号: MFCD03140662
• PubChem SID: 164308223
• PubChem CID: 805833

理论计算性质

• Acid pKa: 3.6248627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2730311
• LogD (pH = 7.4): -0.25935805
• Log P: 3.1453369
• 摩尔折射率: 80.2288 cm^3
• 极化性: 31.068745 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): 2.929

产品相关信息

• 纯度: 95%