potassium 6-methyl-3,4-dihydro-1,2λ6,3-oxathiazine-2,2,4-trione

• ChemBase ID: 125589
• Molecular Formular: C4H5KNO4S+
• Molecular Mass: 202.2501
• Monoisotopic Mass: 201.95763533
• SMILES: [K+].CC1=CC(=O)NS(=O)(=O)O1
• Canonical SMILES: O=C1C=C(C)OS(=O)(=O)N1.[K+]
• InChI: InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1
• InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-methyl-3,4-dihydro-1,2λ^6,3-oxathiazine-2,2,4-trione
• IUPAC Traditional name: potassium acesulfame
• Synonyms: Acesulfame KAce K; Acesulfame potassium

Database IDs

• CAS Number: 55589-62-3
• EC Number: 259-715-3
• PubChem SID: 162219939
• PubChem CID: 23683747; 22245511
• CHEMBL: 1351474
• Chemspider ID: 11262939
• Unique Ingredient Identifier: 23OV73Q5G9
• Wikipedia Title: Acesulfame_potassium

CALCULATED PROPERTIES

• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 3.0168872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4835545
• LogD (pH = 7.4): -1.4943326
• Log P: -0.55152774
• Molar Refractivity: 33.5376 cm^3
• Polarizability: 13.449602 Å^3

PROPERTIES

Physical Property

• Solubility: 270 g/L at 20 °C in water
• Apperance: white crystalline powder
• Melting Point: 225°C
• Density: 1.81 g/cm^3

Safety Information

• NFPA704:
  

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