sodium 4,4,4-trifluoro-3-oxo-1-(1,3-thiazol-2-yl)but-1-en-1-olate

• ChemBase ID: 94184
• Molecular Formular: C7H3F3NNaO2S
• Molecular Mass: 245.1541996
• Monoisotopic Mass: 244.97342828
• SMILES: n1c(scc1)/C(=C/C(=O)C(F)(F)F)/[O-].[Na+]
• Canonical SMILES: O=C(C(F)(F)F)/C=C(/c1nccs1)\[O-].[Na+]
• InChI: InChI=1S/C7H4F3NO2S.Na/c8-7(9,10)5(13)3-4(12)6-11-1-2-14-6;/h1-3,12H;/q;+1/p-1
• InChIKey: KJMAKXRTZMHYKI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,4,4-trifluoro-3-oxo-1-(1,3-thiazol-2-yl)but-1-en-1-olate
• IUPAC Traditional name: sodium 4,4,4-trifluoro-3-oxo-1-(1,3-thiazol-2-yl)but-1-en-1-olate
• Synonyms: Sodium 1-(1,3-thiazol-2-yl)-4,4,4-trifluorobutane-1,3-dionate

Database IDs

• MDL Number: MFCD01570586
• PubChem SID: 162080839
• PubChem CID: 71299605

CALCULATED PROPERTIES

• Acid pKa: 3.4330583
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28717452
• LogD (pH = 7.4): -0.9292997
• Log P: 1.8808312
• Molar Refractivity: 54.7494 cm^3
• Polarizability: 15.486291 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant