5-(methylcarbamoyl)thiophene-3-sulfonyl chloride

• ChemBase编号: 308559
• 分子式: C6H6ClNO3S2
• 平均质量: 239.69974
• 单一同位素质量: 238.94776274
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)Cl
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO3S2/c1-8-6(9)5-2-4(3-12-5)13(7,10)11/h2-3H,1H3,(H,8,9)
• InChIKey: IDELKMMSLSKSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methylcarbamoyl)thiophene-3-sulfonyl chloride
• IUPAC传统名: 5-(methylcarbamoyl)thiophene-3-sulfonyl chloride
• 别名: 5-[(methylamino)carbonyl]-3-thiophenesulfonyl chloride

登记号

• CAS号: 1060817-61-9
• MDL号: MFCD11053992

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90674657
• LogD (pH = 7.4): 0.9067441
• Log P: 0.90674657
• 摩尔折射率: 51.1172 cm^3
• 极化性: 20.00601 Å^3
• 极化表面积: 63.24 Å^2