sodium (1E)-3-(4-fluorophenyl)-3-oxoprop-1-en-1-olate

• ChemBase ID: 234460
• Molecular Formular: C9H6FNaO2
• Molecular Mass: 188.1309132
• Monoisotopic Mass: 188.02495193
• SMILES: C(=O)(/C=C/[O-])c1ccc(cc1)F.[Na+]
• Canonical SMILES: [O-]/C=C/C(=O)c1ccc(cc1)F.[Na+]
• InChI: InChI=1S/C9H7FO2.Na/c10-8-3-1-7(2-4-8)9(12)5-6-11;/h1-6,11H;/q;+1/p-1/b6-5+
• InChIKey: AXPUILNPACINIK-IPZCTEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1E)-3-(4-fluorophenyl)-3-oxoprop-1-en-1-olate
• IUPAC Traditional name: sodium (1E)-3-(4-fluorophenyl)-3-oxoprop-1-en-1-olate
• Synonyms: sodium (1E)-3-(4-fluorophenyl)-3-oxoprop-1-en-1-olate

Database IDs

• MDL Number: MFCD06358061
• PubChem SID: 164290370
• PubChem CID: 6388991

CALCULATED PROPERTIES

• Acid pKa: 7.4475102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8346038
• LogD (pH = 7.4): 1.5616666
• Log P: 1.8394758
• Molar Refractivity: 53.8529 cm^3
• Polarizability: 15.703332 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.16

Product Information

• Purity: 95%