5-acetylthiophene-3-carboxylic acid

• ChemBase ID: 263993
• Molecular Formular: C7H6O3S
• Molecular Mass: 170.18574
• Monoisotopic Mass: 170.00376505
• SMILES: c1(cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C7H6O3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: GSPVECVNXXJOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetylthiophene-3-carboxylic acid
• IUPAC Traditional name: 5-acetylthiophene-3-carboxylic acid
• Synonyms: 5-acetylthiophene-3-carboxylic acid

Database IDs

• CAS Number: 33148-86-6
• MDL Number: MFCD07643214
• PubChem SID: 164319903
• PubChem CID: 6484122

CALCULATED PROPERTIES

• Acid pKa: 3.536116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8555697
• LogD (pH = 7.4): -2.2629244
• Log P: 1.1013576
• Molar Refractivity: 40.6069 cm^3
• Polarizability: 15.202628 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%