sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate

• ChemBase ID: 249784
• Molecular Formular: C13H12F3NaO2
• Molecular Mass: 280.2181596
• Monoisotopic Mass: 280.06870857
• SMILES: C(=C(\C(F)(F)F)/[O-])/C(=O)c1c(cc(cc1C)C)C.[Na+]
• Canonical SMILES: O=C(c1c(C)cc(cc1C)C)/C=C(/C(F)(F)F)\[O-].[Na+]
• InChI: InChI=1S/C13H13F3O2.Na/c1-7-4-8(2)12(9(3)5-7)10(17)6-11(18)13(14,15)16;/h4-6,18H,1-3H3;/q;+1/p-1/b11-6-
• InChIKey: WOVHJPWHTTVISL-AVHZNCSWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate
• IUPAC Traditional name: sodium (2Z)-1,1,1-trifluoro-4-oxo-4-(2,4,6-trimethylphenyl)but-2-en-2-olate
• Synonyms: sodium (2Z)-1,1,1-trifluoro-4-mesityl-4-oxobut-2-en-2-olate

Database IDs

• MDL Number: MFCD07323198
• PubChem SID: 164305694
• PubChem CID: 23670626

CALCULATED PROPERTIES

• Acid pKa: 4.3936214
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7701998
• LogD (pH = 7.4): 1.0150925
• Log P: 3.9076657
• Molar Refractivity: 75.2807 cm^3
• Polarizability: 22.44913 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%