(3E)-2-oxo-4-(thiophen-2-yl)but-3-enoic acid

• ChemBase ID: 250341
• Molecular Formular: C8H6O3S
• Molecular Mass: 182.19644
• Monoisotopic Mass: 182.00376505
• SMILES: C(=O)(C(=O)/C=C/c1sccc1)O
• Canonical SMILES: OC(=O)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C8H6O3S/c9-7(8(10)11)4-3-6-2-1-5-12-6/h1-5H,(H,10,11)/b4-3+
• InChIKey: NAYMUXHDTVARLD-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-oxo-4-(thiophen-2-yl)but-3-enoic acid
• IUPAC Traditional name: (3E)-2-oxo-4-(thiophen-2-yl)but-3-enoic acid
• Synonyms: 2-oxo-4-thien-2-ylbut-3-enoic acid

Database IDs

• MDL Number: MFCD07345591
• PubChem SID: 164306251
• PubChem CID: 7130950

CALCULATED PROPERTIES

• Acid pKa: 2.9406464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17816645
• LogD (pH = 7.4): -1.1430398
• Log P: 2.3381872
• Molar Refractivity: 45.2958 cm^3
• Polarizability: 16.849125 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%