5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase编号: 228603
• 分子式: C16H17NO5S
• 平均质量: 335.37488
• 单一同位素质量: 335.08274365
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)C)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C16H17NO5S/c1-11-8-9-12(10-13(11)16(18)19)23(20,21)17(2)14-6-4-5-7-15(14)22-3/h4-10H,1-3H3,(H,18,19)
• InChIKey: VFXOEAGOHDEMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC传统名: 5-[(2-methoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• 别名: 5-[(2-Methoxy-phenyl)-methyl-sulfamoyl]-2-methyl-benzoic acid

登记号

• MDL号: MFCD02725171
• PubChem SID: 164284513
• PubChem CID: 2368838

理论计算性质

• Acid pKa: 3.6240544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8257726
• LogD (pH = 7.4): -0.6365732
• Log P: 2.69792
• 摩尔折射率: 86.5475 cm^3
• 极化性: 33.683926 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 153 - 155°C
• 疏水性(logP): 2.866

产品相关信息

• 纯度: 95%