2-(4-carboxyphenoxymethyl)furan-3-carboxylic acid

• ChemBase ID: 191592
• Molecular Formular: C13H10O6
• Molecular Mass: 262.2149
• Monoisotopic Mass: 262.04773804
• SMILES: c1(c(occ1)COc1ccc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1occc1C(=O)O
• InChI: InChI=1S/C13H10O6/c14-12(15)8-1-3-9(4-2-8)19-7-11-10(13(16)17)5-6-18-11/h1-6H,7H2,(H,14,15)(H,16,17)
• InChIKey: JUSFUBIIWYZUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carboxyphenoxymethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-(4-carboxyphenoxymethyl)furan-3-carboxylic acid

Database IDs

• PubChem SID: 164247502
• PubChem CID: 823830

CALCULATED PROPERTIES

• Acid pKa: 4.0064044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.51578707
• LogD (pH = 7.4): -3.9955492
• Log P: 1.9154601
• Molar Refractivity: 64.0371 cm^3
• Polarizability: 24.103205 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds