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

• ChemBase编号: 228622
• 分子式: C15H15NO4S
• 平均质量: 305.3489
• 单一同位素质量: 305.07217897
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-10-4-3-5-13(8-10)16-21(19,20)14-9-12(15(17)18)7-6-11(14)2/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: MKKMFXLAESXJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoic acid
• IUPAC传统名: 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoic acid
• 别名: 4-Methyl-3-m-tolylsulfamoyl-benzoic acid

登记号

• MDL号: MFCD02712015
• PubChem SID: 164284532
• PubChem CID: 1217017

理论计算性质

• Acid pKa: 3.973832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6095128
• LogD (pH = 7.4): -0.11697931
• Log P: 3.1453369
• 摩尔折射率: 80.2288 cm^3
• 极化性: 31.068832 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): 3.789

产品相关信息

• 纯度: 95%