sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

• ChemBase ID: 129521
• Molecular Formular: C6H7NaO6
• Molecular Mass: 198.10595
• Monoisotopic Mass: 198.01403223
• SMILES: [Na+].OC[C@@H](O)[C@H]1OC(=O)C(=C1[O-])O
• Canonical SMILES: OC[C@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Na+]
• InChI: InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5-;/m1./s1
• InChIKey: PPASLZSBLFJQEF-RKJRWTFHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate
• IUPAC Traditional name: sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
• Synonyms: D-Isoascorbate; Erythorbic acid, sodium salt; E316; Sodium erythorbate

Database IDs

• CAS Number: 6381-77-7
• EC Number: 228-973-9
• PubChem SID: 162223813
• PubChem CID: 23683938
• CHEBI ID: 51438
• Chemspider ID: 16736142
• Wikipedia Title: Sodium_erythorbate

CALCULATED PROPERTIES

• Acid pKa: 4.3599176
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.082243
• LogD (pH = 7.4): -4.8322015
• Log P: -1.9135588
• Molar Refractivity: 47.5824 cm^3
• Polarizability: 14.099697 Å^3
• Polar Surface Area: 110.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 16 g/100 mL in water
• Apperance: White crystalline solid
• Melting Point: 168–170 °C