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

• ChemBase编号: 309632
• 分子式: C8H6ClNO3S2
• 平均质量: 263.72114
• 单一同位素质量: 262.94776274
• SMILES: S(=O)(=O)(c1sc(c2onc(c2)C)cc1)Cl
• Canonical SMILES: Cc1noc(c1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S2/c1-5-4-6(13-10-5)7-2-3-8(14-7)15(9,11)12/h2-4H,1H3
• InChIKey: KYTGBJPEUYAGNH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15729904

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9258277
• LogD (pH = 7.4): 1.9258348
• Log P: 1.9258349
• 摩尔折射率: 57.3492 cm^3
• 极化性: 23.887209 Å^3
• 极化表面积: 60.17 Å^2