3-(difluoromethoxy)thiophene-2-carboxylic acid

• ChemBase ID: 270879
• Molecular Formular: C6H4F2O3S
• Molecular Mass: 194.1559664
• Monoisotopic Mass: 193.98492143
• SMILES: c1(c(OC(F)F)ccs1)C(=O)O
• Canonical SMILES: FC(Oc1ccsc1C(=O)O)F
• InChI: InChI=1S/C6H4F2O3S/c7-6(8)11-3-1-2-12-4(3)5(9)10/h1-2,6H,(H,9,10)
• InChIKey: ACQJRBMWSRPAPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethoxy)thiophene-2-carboxylic acid
• Synonyms: 3-(difluoromethoxy)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD17977021
• PubChem SID: 164326789
• PubChem CID: 15376480

CALCULATED PROPERTIES

• Acid pKa: 4.0571685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85811865
• LogD (pH = 7.4): -0.81257015
• Log P: 2.312797
• Molar Refractivity: 36.6762 cm^3
• Polarizability: 13.817209 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%