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

• ChemBase编号: 309594
• 分子式: C8H6ClNO3S2
• 平均质量: 263.72114
• 单一同位素质量: 262.94776274
• SMILES: c1(S(=O)(=O)Cl)cc(sc1C)c1oncc1
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)Cl)c1ccno1
• InChI: InChI=1S/C8H6ClNO3S2/c1-5-8(15(9,11)12)4-7(14-5)6-2-3-10-13-6/h2-4H,1H3
• InChIKey: BNKQSMWYZHDASO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15729935

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2743287
• LogD (pH = 7.4): 2.2743297
• Log P: 2.2743297
• 摩尔折射率: 58.6541 cm^3
• 极化性: 23.87629 Å^3
• 极化表面积: 60.17 Å^2