(2E)-3-phenyl-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 248772
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: C(=C\c1ccccc1)(/c1sccc1)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1ccccc1)/c1cccs1
• InChI: InChI=1S/C13H10O2S/c14-13(15)11(12-7-4-8-16-12)9-10-5-2-1-3-6-10/h1-9H,(H,14,15)/b11-9-
• InChIKey: PRFYTLRQUHFIRX-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-phenyl-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-phenyl-2-thien-2-ylacrylic acid

Database IDs

• MDL Number: MFCD02854504
• PubChem SID: 164304682
• PubChem CID: 820064

CALCULATED PROPERTIES

• Acid pKa: 3.3616624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5928682
• LogD (pH = 7.4): 0.30476454
• Log P: 3.7170553
• Molar Refractivity: 64.4019 cm^3
• Polarizability: 24.509323 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%