3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 267441
• 分子式: C11H10N2O4S2
• 平均质量: 298.3381
• 单一同位素质量: 298.00819881
• SMILES: c1(S(=O)(=O)NCc2ccncc2)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NCc1ccncc1
• InChI: InChI=1S/C11H10N2O4S2/c14-11(15)10-9(3-6-18-10)19(16,17)13-7-8-1-4-12-5-2-8/h1-6,13H,7H2,(H,14,15)
• InChIKey: MASQQIBCNPIYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• 别名: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD09455221
• PubChem SID: 164323351
• PubChem CID: 17221138

理论计算性质

• Acid pKa: 3.0596862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8608325
• LogD (pH = 7.4): -2.348839
• Log P: -0.28226542
• 摩尔折射率: 69.7144 cm^3
• 极化性: 27.32259 Å^3
• 极化表面积: 96.36 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

• 疏水性(logP): 1.17

产品相关信息

• 纯度: 95%