5-(3-methyl-1H-pyrazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase编号: 124130
• 分子式: C8H7ClN2O2S2
• 平均质量: 262.73638
• 单一同位素质量: 261.96374715
• SMILES: S(=O)(=O)(c1sc(c2[nH]nc(c2)C)cc1)Cl
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O2S2/c1-5-4-6(11-10-5)7-2-3-8(14-7)15(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: AOPNZZSYOYSQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1H-pyrazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC传统名: 5-(5-methyl-2H-pyrazol-3-yl)thiophene-2-sulfonyl chloride
• 别名: 5-(3-methyl-1H-pyrazol-5-yl)thiophene-2-sulfonyl chloride

登记号

• PubChem SID: 162218483
• PubChem CID: 49651981

理论计算性质

• Acid pKa: 13.550833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8650025
• LogD (pH = 7.4): 1.8654673
• Log P: 1.8654735
• 摩尔折射率: 59.5946 cm^3
• 极化性: 24.6385 Å^3
• 极化表面积: 62.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true