5-(1-{[(5-carboxyfuran-2-yl)methyl]sulfanyl}ethyl)furan-2-carboxylic acid

• ChemBase ID: 191625
• Molecular Formular: C13H12O6S
• Molecular Mass: 296.29578
• Monoisotopic Mass: 296.0354591
• SMILES: o1c(ccc1C(SCc1oc(C(=O)O)cc1)C)C(=O)O
• Canonical SMILES: CC(c1ccc(o1)C(=O)O)SCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O6S/c1-7(9-4-5-11(19-9)13(16)17)20-6-8-2-3-10(18-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: RFLGNUWEEVPNCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[(5-carboxyfuran-2-yl)methyl]sulfanyl}ethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(1-{[(5-carboxyfuran-2-yl)methyl]sulfanyl}ethyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 164247535
• PubChem CID: 4520206

CALCULATED PROPERTIES

• Acid pKa: 2.8137307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8943017
• LogD (pH = 7.4): -5.0989823
• Log P: 1.8195671
• Molar Refractivity: 71.9635 cm^3
• Polarizability: 27.090199 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds