(2Z)-3-[4-(propan-2-yl)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 249866
• Molecular Formular: C16H16O2S
• Molecular Mass: 272.36204
• Monoisotopic Mass: 272.08710075
• SMILES: C(=C\c1ccc(cc1)C(C)C)(\c1sccc1)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C/c1ccc(cc1)C(C)C)/c1cccs1
• InChI: InChI=1S/C16H16O2S/c1-11(2)13-7-5-12(6-8-13)10-14(16(17)18)15-4-3-9-19-15/h3-11H,1-2H3,(H,17,18)/b14-10+
• InChIKey: DIAZBTMPBZSQON-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[4-(propan-2-yl)phenyl]-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-isopropylphenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: (2Z)-3-(4-isopropylphenyl)-2-thien-2-ylacrylic acid

Database IDs

• MDL Number: MFCD07323297
• PubChem SID: 164305776
• PubChem CID: 6235518

CALCULATED PROPERTIES

• Acid pKa: 4.094735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5432963
• LogD (pH = 7.4): 1.8598235
• Log P: 4.9620647
• Molar Refractivity: 78.5927 cm^3
• Polarizability: 29.954517 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.66

Product Information

• Purity: 95%