5-[(2-hydroxyethyl)(methyl)sulfamoyl]-2-methoxybenzoic acid

• ChemBase编号: 311684
• 分子式: C11H15NO6S
• 平均质量: 289.3049
• 单一同位素质量: 289.06200821
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)N(CCO)C
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)OC)C
• InChI: InChI=1S/C11H15NO6S/c1-12(5-6-13)19(16,17)8-3-4-10(18-2)9(7-8)11(14)15/h3-4,7,13H,5-6H2,1-2H3,(H,14,15)
• InChIKey: UVZGQTDQOZDFRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 327093-76-5
• MDL号: MFCD02659567

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.27648
• LogD (pH = 7.4): -3.5730307
• Log P: -0.16356166
• 摩尔折射率: 68.021 cm^3
• 极化性: 26.76827 Å^3
• 极化表面积: 104.14 Å^2