4-(1-benzothiophen-3-yl)-4-oxobutanoic acid

• ChemBase ID: 235502
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(csc2c1cccc2)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)c1csc2c1cccc2
• InChI: InChI=1S/C12H10O3S/c13-10(5-6-12(14)15)9-7-16-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: FDRBYNKJXWUFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid
• Synonyms: 4-(1-benzothiophen-3-yl)-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01971126
• PubChem SID: 164291412
• PubChem CID: 12766102

CALCULATED PROPERTIES

• Acid pKa: 4.6218443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3005985
• LogD (pH = 7.4): -0.47621414
• Log P: 2.2317808
• Molar Refractivity: 60.6942 cm^3
• Polarizability: 24.438683 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%