(2Z)-3-(4-fluorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 228282
• Molecular Formular: C13H9FO2S
• Molecular Mass: 248.2727632
• Monoisotopic Mass: 248.03072875
• SMILES: C(=C\c1ccc(F)cc1)(\c1sccc1)/C(=O)O
• Canonical SMILES: Fc1ccc(cc1)/C=C(\c1cccs1)/C(=O)O
• InChI: InChI=1S/C13H9FO2S/c14-10-5-3-9(4-6-10)8-11(13(15)16)12-2-1-7-17-12/h1-8H,(H,15,16)/b11-8+
• InChIKey: SSDFXAHSMOGNIW-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-fluorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-fluorophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(4-Fluoro-phenyl)-2-thiophen-2-yl-acrylic acid

Database IDs

• CAS Number: 104314-04-7
• MDL Number: MFCD02725302
• PubChem SID: 164284192
• PubChem CID: 2369082

CALCULATED PROPERTIES

• Acid pKa: 3.577966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9431509
• LogD (pH = 7.4): 0.5091552
• Log P: 3.8597574
• Molar Refractivity: 64.6183 cm^3
• Polarizability: 24.207092 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.376

Product Information

• Purity: 95%