3-(benzyloxy)-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 259671
• Molecular Formular: C18H14O3S
• Molecular Mass: 310.36696
• Monoisotopic Mass: 310.06636531
• SMILES: c1(sc(cc1OCc1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(cc1OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14O3S/c19-18(20)17-15(21-12-13-7-3-1-4-8-13)11-16(22-17)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,20)
• InChIKey: XAWMCAWSRFMDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(benzyloxy)-5-phenylthiophene-2-carboxylic acid
• Synonyms: 3-(benzyloxy)-5-phenylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11858119
• PubChem SID: 164315581
• PubChem CID: 14154200

CALCULATED PROPERTIES

• Polarizability: 34.385563 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.0859737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3273082
• LogD (pH = 7.4): 1.6467403
• Log P: 4.754443
• Molar Refractivity: 86.2002 cm^3

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 5.189

Product Information

• Purity: 95%