2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate

• ChemBase编号: 264756
• 分子式: C9H9F3N2O4S
• 平均质量: 298.2389696
• 单一同位素质量: 298.02351244
• SMILES: S(=O)(=O)(c1ncc(NC(=O)OCC(F)(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(nc1)S(=O)(=O)C)OCC(F)(F)F
• InChI: InChI=1S/C9H9F3N2O4S/c1-19(16,17)7-3-2-6(4-13-7)14-8(15)18-5-9(10,11)12/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: CTMKOVIEDZCQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(6-methanesulfonylpyridin-3-yl)carbamate

登记号

• MDL号: MFCD16817394
• PubChem SID: 164320666
• PubChem CID: 50989323

理论计算性质

• Log P: 1.0024372
• 摩尔折射率: 60.1549 cm^3
• 极化性: 22.607853 Å^3
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.073858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0024371
• LogD (pH = 7.4): 1.0024284

分子性质

理化性质

• 疏水性(logP): 1.393

产品相关信息

• 纯度: 95%