2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 807476
• Molecular Formular: C11H6F3NO3S
• Molecular Mass: 289.2304496
• Monoisotopic Mass: 289.00204872
• SMILES: s1c(nc(c1)C(=O)O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H6F3NO3S/c12-11(13,14)18-7-3-1-6(2-4-7)9-15-8(5-19-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: LVFNYXNUAQRSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-TRIFLUOROMETHOXY-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1773593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8299836
• LogD (pH = 7.4): 0.68150616
• Log P: 4.131354
• Molar Refractivity: 66.3225 cm^3
• Polarizability: 22.811337 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%