5-(3,4-dimethyl-1H-pyrazol-5-yl)furan-2-sulfonyl chloride

• ChemBase编号: 309655
• 分子式: C9H9ClN2O3S
• 平均质量: 260.69736
• 单一同位素质量: 260.00224084
• SMILES: S(=O)(=O)(c1oc(c2[nH]nc(c2C)C)cc1)Cl
• Canonical SMILES: Cc1n[nH]c(c1C)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClN2O3S/c1-5-6(2)11-12-9(5)7-3-4-8(15-7)16(10,13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: ZEPDBIOWIYLFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethyl-1H-pyrazol-5-yl)furan-2-sulfonyl chloride
• IUPAC传统名: 5-(4,5-dimethyl-2H-pyrazol-3-yl)furan-2-sulfonyl chloride
• 别名: 5-(3,4-dimethyl-1H-pyrazol-5-yl)-2-furansulfonyl chloride

登记号

• MDL号: MFCD20502910

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5850425
• LogD (pH = 7.4): 1.5852854
• Log P: 1.5852885
• 摩尔折射率: 60.2302 cm^3
• 极化性: 24.59669 Å^3
• 极化表面积: 75.96 Å^2