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

• ChemBase编号: 311681
• 分子式: C10H13NO6S
• 平均质量: 275.27832
• 单一同位素质量: 275.04635814
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OC)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C10H13NO6S/c1-17-9-3-2-7(6-8(9)10(13)14)18(15,16)11-4-5-12/h2-3,6,11-12H,4-5H2,1H3,(H,13,14)
• InChIKey: KDDGABSVNQTIJX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 326907-68-0
• MDL号: MFCD02658803

理论计算性质

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.499366
• LogD (pH = 7.4): -3.7968268
• Log P: -0.38723773
• 摩尔折射率: 63.1243 cm^3
• 极化性: 24.952644 Å^3
• 极化表面积: 112.93 Å^2