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

• ChemBase ID: 278191
• Molecular Formular: C12H9IO4
• Molecular Mass: 344.10193
• Monoisotopic Mass: 343.95455677
• SMILES: c1(oc(cc1)COc1ccc(I)cc1)C(=O)O
• Canonical SMILES: Ic1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9IO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: PKQGNEQSBCKQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090848
• PubChem SID: 164334101
• PubChem CID: 580493

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7476618
• LogD (pH = 7.4): -0.3528089
• Log P: 3.1068227
• Molar Refractivity: 70.0209 cm^3
• Polarizability: 26.962841 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%