5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 268355
• Molecular Formular: C12H9FO2S
• Molecular Mass: 236.2620632
• Monoisotopic Mass: 236.03072875
• SMILES: s1c(c(cc1C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C12H9FO2S/c1-7-6-10(12(14)15)16-11(7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: APIVPPCSAVQTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803450
• PubChem SID: 164324265
• PubChem CID: 28941901

CALCULATED PROPERTIES

• Acid pKa: 3.3486066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.707132
• LogD (pH = 7.4): 0.42842212
• Log P: 3.8437648
• Molar Refractivity: 60.382 cm^3
• Polarizability: 23.702543 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.097

Product Information

• Purity: 95%