5-(dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonyl chloride

• ChemBase编号: 309689
• 分子式: C9H8ClNO3S2
• 平均质量: 277.74772
• 单一同位素质量: 276.9634128
• SMILES: S(=O)(=O)(c1sc(c2c(onc2C)C)cc1)Cl
• Canonical SMILES: Cc1onc(c1c1ccc(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H8ClNO3S2/c1-5-9(6(2)14-11-5)7-3-4-8(15-7)16(10,12)13/h3-4H,1-2H3
• InChIKey: HNBKVHRJMPOBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonyl chloride
• IUPAC传统名: 5-(dimethyl-1,2-oxazol-4-yl)thiophene-2-sulfonyl chloride
• 别名: 5-(3,5-dimethyl-4-isoxazolyl)-2-thiophenesulfonyl chloride

登记号

• MDL号: MFCD18447687

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2053697
• LogD (pH = 7.4): 2.2053947
• Log P: 2.2053952
• 摩尔折射率: 62.6214 cm^3
• 极化性: 25.627876 Å^3
• 极化表面积: 60.17 Å^2