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

• ChemBase编号: 124760
• 分子式: C9H8ClNO3S2
• 平均质量: 277.74772
• 单一同位素质量: 276.9634128
• SMILES: S(=O)(=O)(c1cc(c2c(c(no2)C)C)cs1)Cl
• Canonical SMILES: Cc1noc(c1C)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S2/c1-5-6(2)11-14-9(5)7-3-8(15-4-7)16(10,12)13/h3-4H,1-2H3
• InChIKey: LBVRAZYJYJYUJS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219113
• PubChem CID: 52997038

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4425292
• LogD (pH = 7.4): 2.44255
• Log P: 2.4425502
• 摩尔折射率: 62.6063 cm^3
• 极化性: 25.624794 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