2-(3-methyl-1-benzothiophen-2-yl)-2-oxoacetic acid

• ChemBase ID: 270604
• Molecular Formular: C11H8O3S
• Molecular Mass: 220.24442
• Monoisotopic Mass: 220.01941512
• SMILES: c1(sc2c(c1C)cccc2)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H8O3S/c1-6-7-4-2-3-5-8(7)15-10(6)9(12)11(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: XUSVJLDZZOIHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1-benzothiophen-2-yl)-2-oxoacetic acid
• IUPAC Traditional name: (3-methyl-1-benzothiophen-2-yl)(oxo)acetic acid
• Synonyms: 2-(3-methyl-1-benzothiophen-2-yl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD17480432
• PubChem SID: 164326514
• PubChem CID: 50987696

CALCULATED PROPERTIES

• Acid pKa: 2.9310918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4873534
• LogD (pH = 7.4): -0.46985683
• Log P: 3.012373
• Molar Refractivity: 56.4211 cm^3
• Polarizability: 22.522928 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%