1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase编号: 100991
• 分子式: C5H4ClF3N2O2S
• 平均质量: 248.6106696
• 单一同位素质量: 247.96341072
• SMILES: c1(c(nn(c1)C)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C5H4ClF3N2O2S/c1-11-2-3(14(6,12)13)4(10-11)5(7,8)9/h2H,1H3
• InChIKey: HJFWSNIHZZKYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC传统名: 1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
• 别名: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

登记号

• CAS号: 519056-67-8
• MDL号: MFCD04115368
• PubChem SID: 162087728
• PubChem CID: 2794561

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6111077
• LogD (pH = 7.4): 1.6111077
• Log P: 1.6111077
• 摩尔折射率: 54.7573 cm^3
• 极化性: 16.74846 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%