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

• ChemBase ID: 234841
• Molecular Formular: C12H9FO2S
• Molecular Mass: 236.2620632
• Monoisotopic Mass: 236.03072875
• SMILES: c1(sc(c(c1)c1ccc(cc1)F)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1cc(sc1C)C(=O)O
• InChI: InChI=1S/C12H9FO2S/c1-7-10(6-11(16-7)12(14)15)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: JXNYHJRYTXQDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19322661
• PubChem SID: 164290751
• PubChem CID: 71683840

CALCULATED PROPERTIES

• Acid pKa: 3.365177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8586634
• LogD (pH = 7.4): 0.5680409
• Log P: 3.9794981
• Molar Refractivity: 60.613 cm^3
• Polarizability: 23.700071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%