5-(4-carboxyphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 192792
• Molecular Formular: C13H10O6
• Molecular Mass: 262.2149
• Monoisotopic Mass: 262.04773804
• SMILES: c1(oc(cc1)COc1ccc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H10O6/c14-12(15)8-1-3-9(4-2-8)18-7-10-5-6-11(19-10)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)
• InChIKey: LFTLWROQIOSFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-carboxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-carboxyphenoxymethyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 164248702
• PubChem CID: 889673

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6983972
• LogD (pH = 7.4): -4.5476193
• Log P: 1.8354613
• Molar Refractivity: 63.9146 cm^3
• Polarizability: 24.105846 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0881233

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds