4-chloro-3-(5-formylfuran-2-yl)benzoic acid

• ChemBase ID: 123121
• Molecular Formular: C12H7ClO4
• Molecular Mass: 250.63458
• Monoisotopic Mass: 250.00328638
• SMILES: c1(c2cc(C(=O)O)ccc2Cl)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)
• InChIKey: SPSDWOSTYMAMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(5-formylfuran-2-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(5-formylfuran-2-yl)benzoic acid
• Synonyms: 4-chloro-3-(5-formylfuran-2-yl)benzoic acid

Database IDs

• PubChem SID: 162217474
• PubChem CID: 886566

CALCULATED PROPERTIES

• Acid pKa: 3.9661045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0327984
• LogD (pH = 7.4): -0.6033389
• Log P: 2.574849
• Molar Refractivity: 62.1076 cm^3
• Polarizability: 24.297977 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true