2-({[(furan-2-ylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 232961
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(C(=O)O)c(SCC(=O)NCc2occc2)cccc1
• Canonical SMILES: O=C(CSc1ccccc1C(=O)O)NCc1ccco1
• InChI: InChI=1S/C14H13NO4S/c16-13(15-8-10-4-3-7-19-10)9-20-12-6-2-1-5-11(12)14(17)18/h1-7H,8-9H2,(H,15,16)(H,17,18)
• InChIKey: LWUOGLXOMWHUER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(furan-2-ylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(furan-2-ylmethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD03478863
• PubChem SID: 164288871
• PubChem CID: 2433797

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4656316
• LogD (pH = 7.4): -1.7771379
• Log P: 1.6271485
• Molar Refractivity: 76.0277 cm^3
• Polarizability: 28.939537 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%