sodium 4-(furan-2-yl)-2-oxobut-3-enoate dihydrate

• ChemBase ID: 86428
• Molecular Formular: C8H9NaO6
• Molecular Mass: 224.14323
• Monoisotopic Mass: 224.02968229
• SMILES: o1c(ccc1)/C=C/C(=O)C(=O)[O-].[Na+].O.O
• Canonical SMILES: [O-]C(=O)C(=O)/C=C/c1ccco1.O.O.[Na+]
• InChI: InChI=1S/C8H6O4.Na.2H2O/c9-7(8(10)11)4-3-6-2-1-5-12-6;;;/h1-5H,(H,10,11);;2*1H2/q;+1;;/p-1
• InChIKey: VQQPFTNSHAUHSE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(furan-2-yl)-2-oxobut-3-enoate dihydrate
• IUPAC Traditional name: sodium 4-(furan-2-yl)-2-oxobut-3-enoate dihydrate
• Synonyms: sodium 4-(2-furyl)-2-oxobut-3-enoate dihydrate

Database IDs

• MDL Number: MFCD00207917
• PubChem SID: 162073544
• PubChem CID: 23671427

CALCULATED PROPERTIES

• Acid pKa: 2.3055687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5441126
• LogD (pH = 7.4): -2.0322514
• Log P: 1.4855525
• Molar Refractivity: 51.6339 cm^3
• Polarizability: 14.966823 Å^3
• Polar Surface Area: 70.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true