2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzene-1-sulfonyl chloride

• ChemBase编号: 309532
• 分子式: C11H7ClF3NO3S
• 平均质量: 325.6913896
• 单一同位素质量: 324.97872643
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)on2)ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO3S/c1-6-2-3-7(4-9(6)20(12,17)18)8-5-10(19-16-8)11(13,14)15/h2-5H,1H3
• InChIKey: SFCPZZWCCWLXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzene-1-sulfonyl chloride
• IUPAC传统名: 2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]benzenesulfonyl chloride
• 别名: 2-methyl-5-[5-(trifluoromethyl)-3-isoxazolyl]benzenesulfonyl chloride

登记号

• MDL号: MFCD09743338

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6284409
• LogD (pH = 7.4): 3.6284409
• Log P: 3.6284409
• 摩尔折射率: 67.3508 cm^3
• 极化性: 26.393244 Å^3
• 极化表面积: 60.17 Å^2