2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(thiophen-2-yl)butan-1-one

• ChemBase编号: 95610
• 分子式: C8H6BrF3O3S
• 平均质量: 319.0956496
• 单一同位素质量: 317.91731171
• SMILES: s1c(ccc1)C(=O)C(C(C(F)(F)F)(O)O)Br
• Canonical SMILES: BrC(C(C(F)(F)F)(O)O)C(=O)c1cccs1
• InChI: InChI=1S/C8H6BrF3O3S/c9-6(7(14,15)8(10,11)12)5(13)4-2-1-3-16-4/h1-3,6,14-15H
• InChIKey: ACOPGDFDXPPWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(thiophen-2-yl)butan-1-one
• 别名: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(2-thienyl)butan-1-one

登记号

• MDL号: MFCD00103327
• PubChem SID: 162082259
• PubChem CID: 2780083

理论计算性质

• Acid pKa: 4.466618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4397511
• LogD (pH = 7.4): -0.52999026
• Log P: 2.5136473
• 摩尔折射率: 53.7126 cm^3
• 极化性: 20.568518 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true