5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

• ChemBase ID: 246542
• Molecular Formular: C12H7F3O3S
• Molecular Mass: 288.2423896
• Monoisotopic Mass: 288.00679974
• SMILES: s1c(ccc1c1cc(OC(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C12H7F3O3S/c13-12(14,15)18-8-3-1-2-7(6-8)9-4-5-10(19-9)11(16)17/h1-6H,(H,16,17)
• InChIKey: QXAXDPBEGZAJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
• Synonyms: 5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD17142616
• PubChem SID: 164302452
• PubChem CID: 21950574

CALCULATED PROPERTIES

• Acid pKa: 3.347575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4811373
• LogD (pH = 7.4): 1.2031722
• Log P: 4.618753
• Molar Refractivity: 58.1947 cm^3
• Polarizability: 24.184732 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 4.796

Product Information

• Purity: 95%