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

• ChemBase编号: 309607
• 分子式: C9H5ClF3NO3S2
• 平均质量: 331.7191096
• 单一同位素质量: 330.93514737
• SMILES: c1(S(=O)(=O)Cl)cc(c2cc(C(F)(F)F)on2)sc1C
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)Cl)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5ClF3NO3S2/c1-4-7(19(10,15)16)3-6(18-4)5-2-8(17-14-5)9(11,12)13/h2-3H,1H3
• InChIKey: DRYHDNTYQPJDLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15729946

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5380285
• LogD (pH = 7.4): 3.5380285
• Log P: 3.5380285
• 摩尔折射率: 64.2558 cm^3
• 极化性: 25.303968 Å^3
• 极化表面积: 60.17 Å^2