[6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride

• ChemBase编号: 814279
• 分子式: C7H5ClF3NO2S
• 平均质量: 259.6333096
• 单一同位素质量: 258.96816175
• SMILES: C(S(=O)(=O)Cl)c1cnc(cc1)C(F)(F)F
• Canonical SMILES: ClS(=O)(=O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c8-15(13,14)4-5-1-2-6(12-3-5)7(9,10)11/h1-3H,4H2
• InChIKey: SDURBVICPBSGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride
• IUPAC传统名: [6-(trifluoromethyl)pyridin-3-yl]methanesulfonyl chloride
• 别名: (6-(trifluoromethyl)pyridin-3-yl)methanesulfonyl chloride

登记号

• CAS号: 1196152-24-5

理论计算性质

• Acid pKa: 17.456095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7276942
• LogD (pH = 7.4): 1.7277112
• Log P: 1.7277114
• 摩尔折射率: 48.2844 cm^3
• 极化性: 18.90216 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%