4-(3-methyl-1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase编号: 124428
• 分子式: C8H6ClNO3S2
• 平均质量: 263.72114
• 单一同位素质量: 262.94776274
• SMILES: S(=O)(=O)(c1cc(c2onc(c2)C)cs1)Cl
• Canonical SMILES: Cc1noc(c1)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO3S2/c1-5-2-7(13-10-5)6-3-8(14-4-6)15(9,11)12/h2-4H,1H3
• InChIKey: YEFOVEDTGMUORL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218781
• PubChem CID: 51051989

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9291096
• LogD (pH = 7.4): 1.9291285
• Log P: 1.9291288
• 摩尔折射率: 57.5651 cm^3
• 极化性: 23.879168 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true