5-[(4-fluorophenyl)methoxy]-4-oxo-4H-pyran-2-carboxylic acid

• ChemBase ID: 117336
• Molecular Formular: C13H9FO5
• Molecular Mass: 264.2059632
• Monoisotopic Mass: 264.04340161
• SMILES: c1c(occ(c1=O)OCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)COc1coc(cc1=O)C(=O)O
• InChI: InChI=1S/C13H9FO5/c14-9-3-1-8(2-4-9)6-18-12-7-19-11(13(16)17)5-10(12)15/h1-5,7H,6H2,(H,16,17)
• InChIKey: SXYSVRFJFOVLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methoxy]-4-oxo-4H-pyran-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxylic acid
• Synonyms: 5-[(4-fluorobenzyl)oxy]-4-oxo-4H-pyran-2-carboxylic acid

Database IDs

• MDL Number: MFCD16171006
• PubChem SID: 162101975
• PubChem CID: 33679343

CALCULATED PROPERTIES

• Acid pKa: 2.4150798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.000212
• LogD (pH = 7.4): -1.5625421
• Log P: 1.9519842
• Molar Refractivity: 64.7884 cm^3
• Polarizability: 23.79668 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.479

Product Information

• Purity: 95+%