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

• ChemBase编号: 309622
• 分子式: C9H6ClF3N2O2S2
• 平均质量: 330.7343496
• 单一同位素质量: 329.95113178
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)[nH]n2)sc1C
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)Cl)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2O2S2/c1-4-7(19(10,16)17)3-6(18-4)5-2-8(15-14-5)9(11,12)13/h2-3H,1H3,(H,14,15)
• InChIKey: ZTYVPQJIYIFDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502900

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4776056
• LogD (pH = 7.4): 3.473817
• Log P: 3.477667
• 摩尔折射率: 66.5012 cm^3
• 极化性: 26.011864 Å^3
• 极化表面积: 62.82 Å^2