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

• ChemBase ID: 95610
• Molecular Formular: C8H6BrF3O3S
• Molecular Mass: 319.0956496
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(thiophen-2-yl)butan-1-one
• Synonyms: 2-bromo-4,4,4-trifluoro-3,3-dihydroxy-1-(2-thienyl)butan-1-one

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 4.466618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4397511
• LogD (pH = 7.4): -0.52999026
• Log P: 2.5136473
• Molar Refractivity: 53.7126 cm^3
• Polarizability: 20.568518 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true