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

• ChemBase编号: 309661
• 分子式: C9H8ClNO4S
• 平均质量: 261.68212
• 单一同位素质量: 260.98625642
• SMILES: S(=O)(=O)(c1oc(c2c(c(no2)C)C)cc1)Cl
• Canonical SMILES: Cc1noc(c1C)c1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO4S/c1-5-6(2)11-15-9(5)7-3-4-8(14-7)16(10,12)13/h3-4H,1-2H3
• InChIKey: ZDQKUWGNGCITNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15729911

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6456462
• LogD (pH = 7.4): 1.6456499
• Log P: 1.6456499
• 摩尔折射率: 57.9848 cm^3
• 极化性: 23.840984 Å^3
• 极化表面积: 73.31 Å^2