5-phenylthiophene-3-carboxylic acid

• ChemBase ID: 252445
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: c1(cc(sc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(c1)c1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-6-10(14-7-9)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: UPASVLUUTUDFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-phenylthiophene-3-carboxylic acid
• Synonyms: 5-phenylthiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444324
• PubChem SID: 164308355
• PubChem CID: 16227221

CALCULATED PROPERTIES

• Acid pKa: 3.5481176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1098324
• LogD (pH = 7.4): -0.30524722
• Log P: 3.055202
• Molar Refractivity: 55.3403 cm^3
• Polarizability: 22.270498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.747

Product Information

• Purity: 95%