2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid

• ChemBase编号: 230871
• 分子式: C17H14N2O5S
• 平均质量: 358.36846
• 单一同位素质量: 358.06234256
• SMILES: S(=O)(=O)(c1cc2c(C(=O)O)cc(nc2cc1)O)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c1ccc2c(c1)c(cc(n2)O)C(=O)O
• InChI: InChI=1S/C17H14N2O5S/c1-10-3-2-4-11(7-10)19-25(23,24)12-5-6-15-13(8-12)14(17(21)22)9-16(20)18-15/h2-9,19H,1H3,(H,18,20)(H,21,22)
• InChIKey: FYMMPGWOEJBHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-hydroxy-6-[(3-methylphenyl)sulfamoyl]quinoline-4-carboxylic acid
• 别名: 2-Hydroxy-6-m-tolylsulfamoyl-quinoline-4-carboxylic acid

登记号

• MDL号: MFCD03950771
• PubChem SID: 164286781
• PubChem CID: 2396440

理论计算性质

• Acid pKa: 3.4871976
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.07482
• LogD (pH = 7.4): -0.40973195
• Log P: 3.0804622
• 摩尔折射率: 91.4033 cm^3
• 极化性: 36.527676 Å^3
• 极化表面积: 116.59 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): 4.241

产品相关信息

• 纯度: 95%