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

• ChemBase编号: 235716
• 分子式: C5H3Cl2F3N2O2S
• 平均质量: 283.0557296
• 单一同位素质量: 281.92443837
• SMILES: c1(c(nn(c1Cl)C)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(c(c1Cl)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C5H3Cl2F3N2O2S/c1-12-4(6)2(15(7,13)14)3(11-12)5(8,9)10/h1H3
• InChIKey: BRUCIENEGCPADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC传统名: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
• 别名: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

登记号

• MDL号: MFCD12402515
• PubChem SID: 164291626
• PubChem CID: 71683546

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.930163
• LogD (pH = 7.4): 1.930163
• Log P: 1.930163
• 摩尔折射率: 59.5632 cm^3
• 极化性: 18.824776 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

理化性质

• 疏水性(logP): 0.055

产品相关信息

• 纯度: 95%