1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride

• ChemBase编号: 309920
• 分子式: C6H9ClN2O2S
• 平均质量: 208.66586
• 单一同位素质量: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-3-9-6(12(7,10)11)4-5(2)8-9/h4H,3H2,1-2H3
• InChIKey: QQBFNCQPUTUDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC传统名: 2-ethyl-5-methylpyrazole-3-sulfonyl chloride
• 别名: 1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride

登记号

• CAS号: 1245820-78-3
• MDL号: MFCD15976431

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9248676
• LogD (pH = 7.4): 0.9248779
• Log P: 0.92487806
• 摩尔折射率: 57.749 cm^3
• 极化性: 18.688025 Å^3
• 极化表面积: 51.96 Å^2