2,4-dioxo-4-(thiophen-2-yl)butanoic acid

• ChemBase ID: 73446
• Molecular Formular: C8H6O4S
• Molecular Mass: 198.19584
• Monoisotopic Mass: 197.99867967
• SMILES: s1c(ccc1)C(=O)CC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)CC(=O)c1cccs1
• InChI: InChI=1S/C8H6O4S/c9-5(4-6(10)8(11)12)7-2-1-3-13-7/h1-3H,4H2,(H,11,12)
• InChIKey: MWRKICQKTVHQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-4-(thiophen-2-yl)butanoic acid
• IUPAC Traditional name: 2,4-dioxo-4-(thiophen-2-yl)butanoic acid
• Synonyms: 2,4-Dioxo-4-(thien-2-yl)butanoic acid

Database IDs

• CAS Number: 105356-57-8
• MDL Number: MFCD06245373
• PubChem SID: 162038366
• PubChem CID: 2771674

CALCULATED PROPERTIES

• Acid pKa: 2.3762805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3550692
• LogD (pH = 7.4): -1.8905574
• Log P: 1.6252228
• Molar Refractivity: 45.0408 cm^3
• Polarizability: 17.191187 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant