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

• ChemBase编号: 309635
• 分子式: C9H5ClF3NO4S
• 平均质量: 315.6535096
• 单一同位素质量: 314.95799099
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)on2)oc1C
• Canonical SMILES: Cc1oc(cc1S(=O)(=O)Cl)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO4S/c1-4-7(19(10,15)16)3-6(17-4)5-2-8(18-14-5)9(11,12)13/h2-3H,1H3
• InChIKey: SEKVRWJYBWRBNJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917034

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3748274
• LogD (pH = 7.4): 2.3748274
• Log P: 2.3748274
• 摩尔折射率: 59.8502 cm^3
• 极化性: 23.557804 Å^3
• 极化表面积: 73.31 Å^2