2-methyl-5-(1H-pyrazol-5-yl)furan-3-sulfonyl chloride

• ChemBase编号: 309627
• 分子式: C8H7ClN2O3S
• 平均质量: 246.67078
• 单一同位素质量: 245.98659077
• SMILES: c1(S(=O)(=O)Cl)cc(oc1C)c1[nH]ncc1
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)Cl)c1ccn[nH]1
• InChI: InChI=1S/C8H7ClN2O3S/c1-5-8(15(9,12)13)4-7(14-5)6-2-3-10-11-6/h2-4H,1H3,(H,10,11)
• InChIKey: SDSPBBUGAGVSFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502901

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0507163
• LogD (pH = 7.4): 1.0501374
• Log P: 1.0507673
• 摩尔折射率: 56.4939 cm^3
• 极化性: 22.842775 Å^3
• 极化表面积: 75.96 Å^2