sodium 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 269490
• Molecular Formular: C6H3F3NNaO2S
• Molecular Mass: 233.1434996
• Monoisotopic Mass: 232.97342828
• SMILES: c1(nc(sc1)CC(=O)[O-])C(F)(F)F.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1scc(n1)C(F)(F)F.[Na+]
• InChI: InChI=1S/C6H4F3NO2S.Na/c7-6(8,9)3-2-13-4(10-3)1-5(11)12;/h2H,1H2,(H,11,12);/q;+1/p-1
• InChIKey: UCKNFYUUHVFZAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: sodium 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate
• Synonyms: sodium 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD16990647
• PubChem SID: 164325400
• PubChem CID: 50987248

CALCULATED PROPERTIES

• Acid pKa: 3.4045208
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17252272
• LogD (pH = 7.4): -1.490818
• Log P: 1.9110305
• Molar Refractivity: 48.49 cm^3
• Polarizability: 13.930239 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.083

Product Information

• Purity: 95%