3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 267443
• 分子式: C12H12N2O4S2
• 平均质量: 312.36468
• 单一同位素质量: 312.02384887
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)NC(c1ccncc1)C
• Canonical SMILES: CC(c1ccncc1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H12N2O4S2/c1-8(9-2-5-13-6-3-9)14-20(17,18)10-4-7-19-11(10)12(15)16/h2-8,14H,1H3,(H,15,16)
• InChIKey: KCDSGIMKNIQTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
• 别名: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid

登记号

• MDL号: MFCD13680892
• PubChem SID: 164323353
• PubChem CID: 43397280

理论计算性质

• Acid pKa: 3.0594656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4480832
• LogD (pH = 7.4): -1.9350338
• Log P: 0.13457589
• 摩尔折射率: 74.1332 cm^3
• 极化性: 29.14251 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): 1.479

产品相关信息

• 纯度: 95%