3-(4-fluorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 264833
• Molecular Formular: C11H7FO2S
• Molecular Mass: 222.2354832
• Monoisotopic Mass: 222.01507868
• SMILES: c1(c(c2ccc(cc2)F)ccs1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H7FO2S/c12-8-3-1-7(2-4-8)9-5-6-15-10(9)11(13)14/h1-6H,(H,13,14)
• InChIKey: BTIDKEQHCRGPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)thiophene-2-carboxylic acid
• Synonyms: 3-(4-fluorophenyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11183128
• PubChem SID: 164320743
• PubChem CID: 43145223

CALCULATED PROPERTIES

• Acid pKa: 3.3050969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1556203
• LogD (pH = 7.4): -0.09137893
• Log P: 3.3336375
• Molar Refractivity: 55.5567 cm^3
• Polarizability: 21.946444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%