5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-2-sulfonyl chloride

• ChemBase编号: 309530
• 分子式: C8H4ClF3N2O3S
• 平均质量: 300.6421696
• 单一同位素质量: 299.95832534
• SMILES: S(=O)(=O)(c1oc(c2cc(C(F)(F)F)[nH]n2)cc1)Cl
• Canonical SMILES: FC(c1[nH]nc(c1)c1ccc(o1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H4ClF3N2O3S/c9-18(15,16)7-2-1-5(17-7)4-3-6(14-13-4)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: JKKPWWOZBLIASE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502879

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2040448
• LogD (pH = 7.4): 2.1925852
• Log P: 2.2041957
• 摩尔折射率: 56.1992 cm^3
• 极化性: 22.551764 Å^3
• 极化表面积: 75.96 Å^2