5-(4-phenylphenyl)thiophene-2-carboxylic acid

• ChemBase ID: 250173
• Molecular Formular: C17H12O2S
• Molecular Mass: 280.34098
• Monoisotopic Mass: 280.05580062
• SMILES: s1c(ccc1c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H12O2S/c18-17(19)16-11-10-15(20-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H,18,19)
• InChIKey: DSTXAXUTSLGOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylphenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-phenylphenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(1,1'-biphenyl-4-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07339543
• PubChem SID: 164306083
• PubChem CID: 7130760

CALCULATED PROPERTIES

• Acid pKa: 3.348895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6985087
• LogD (pH = 7.4): 1.4195908
• Log P: 4.834867
• Molar Refractivity: 80.2606 cm^3
• Polarizability: 33.29325 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 5.635

Product Information

• Purity: 95%