3-[(thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 264911
• Molecular Formular: C14H10O3S2
• Molecular Mass: 290.3574
• Monoisotopic Mass: 290.00713618
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1sccc1
• Canonical SMILES: OC(=O)c1oc2c(c1CSc1cccs1)cccc2
• InChI: InChI=1S/C14H10O3S2/c15-14(16)13-10(8-19-12-6-3-7-18-12)9-4-1-2-5-11(9)17-13/h1-7H,8H2,(H,15,16)
• InChIKey: OPLMCFVWCCVDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-[(thiophen-2-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD12469026
• PubChem SID: 164320821
• PubChem CID: 28943201

CALCULATED PROPERTIES

• Acid pKa: 3.0698276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5067686
• LogD (pH = 7.4): 0.43961123
• Log P: 3.9053035
• Molar Refractivity: 75.7192 cm^3
• Polarizability: 30.188816 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.958

Product Information

• Purity: 95%