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

• ChemBase编号: 309673
• 分子式: C9H9ClN2O2S2
• 平均质量: 276.76296
• 单一同位素质量: 275.97939722
• SMILES: c1(S(=O)(=O)Cl)cc(c2[nH]nc(c2)C)sc1C
• Canonical SMILES: Cc1n[nH]c(c1)c1sc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H9ClN2O2S2/c1-5-3-7(12-11-5)8-4-9(6(2)15-8)16(10,13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: WGOHLJVXZNHDQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20502914

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3447514
• LogD (pH = 7.4): 2.3453302
• Log P: 2.3453383
• 摩尔折射率: 65.491 cm^3
• 极化性: 26.377993 Å^3
• 极化表面积: 62.82 Å^2