dipotassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-(sulfonatooxy)-2,5-dihydrofuran-3-olate

• ChemBase ID: 132783
• Molecular Formular: C6H6K2O9S
• Molecular Mass: 332.36804
• Monoisotopic Mass: 331.90066613
• SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)[O-])[O-])O)O.[K+].[K+]
• Canonical SMILES: OC[C@@H]([C@H]1OC(=O)C(=C1[O-])OS(=O)(=O)[O-])O.[K+].[K+]
• InChI: InChI=1S/C6H8O9S.2K/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h2,4,7-9H,1H2,(H,11,12,13);;/q;2*+1/p-2/t2-,4+;;/m0../s1
• InChIKey: BXVMXUPHPZDIMH-YCWPWOODSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-(sulfonatooxy)-2,5-dihydrofuran-3-olate
• IUPAC Traditional name: dipotassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-(sulfonatooxy)-2H-furan-3-olate
• Synonyms: L-Ascorbic acid 2-sulfate dipotassium salt

Database IDs

• CAS Number: 52174-99-9
• PubChem SID: 162227060; 24891485
• PubChem CID: 16218993

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: -2.1937728
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.9795623
• LogD (pH = 7.4): -8.198191
• Log P: -4.3664064
• Molar Refractivity: 56.4525 cm^3
• Polarizability: 19.012928 Å^3
• Polar Surface Area: 156.25 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C