(2Z)-3-(3-methylphenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 247925
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: C(=C\c1cc(ccc1)C)(\c1sccc1)/C(=O)O
• Canonical SMILES: Cc1cccc(c1)/C=C(\c1cccs1)/C(=O)O
• InChI: InChI=1S/C14H12O2S/c1-10-4-2-5-11(8-10)9-12(14(15)16)13-6-3-7-17-13/h2-9H,1H3,(H,15,16)/b12-9+
• InChIKey: GYILLEGDYCMKQG-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655493
• PubChem SID: 164303835
• PubChem CID: 6235471

CALCULATED PROPERTIES

• Acid pKa: 3.9749904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6969693
• LogD (pH = 7.4): 1.057238
• Log P: 4.230477
• Molar Refractivity: 69.4431 cm^3
• Polarizability: 26.27308 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.732

Product Information

• Purity: 95%