5-[(4-ethoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase编号: 228515
• 分子式: C17H19NO5S
• 平均质量: 349.40146
• 单一同位素质量: 349.09839371
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OCC)C)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: CCOc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)C)C
• InChI: InChI=1S/C17H19NO5S/c1-4-23-14-8-6-13(7-9-14)18(3)24(21,22)15-10-5-12(2)16(11-15)17(19)20/h5-11H,4H2,1-3H3,(H,19,20)
• InChIKey: NGGJWIGEZAGGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• IUPAC传统名: 5-[(4-ethoxyphenyl)(methyl)sulfamoyl]-2-methylbenzoic acid
• 别名: 5-[(4-Ethoxy-phenyl)-methyl-sulfamoyl]-2-methyl-benzoic acid

登记号

• MDL号: MFCD03147296
• PubChem SID: 164284425
• PubChem CID: 2360204

理论计算性质

• Acid pKa: 3.624101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1826254
• LogD (pH = 7.4): -0.27974844
• Log P: 3.0547283
• 摩尔折射率: 91.2961 cm^3
• 极化性: 35.51446 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 175 - 177°C
• 疏水性(logP): 3.465

产品相关信息

• 纯度: 95%