potassium 6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ6,3-oxathiazin-3-ide

• ChemBase ID: 157814
• Molecular Formular: C4H4KNO4S
• Molecular Mass: 201.24216
• Monoisotopic Mass: 200.94981029
• SMILES: CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
• Canonical SMILES: O=C1C=C(C)OS(=O)(=O)[N-]1.[K+]
• InChI: InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
• InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ^6,3-oxathiazin-3-ide
• IUPAC Traditional name: potassium 6-methyl-2,2,4-trioxo-3H-1,2λ^6,3-oxathiazin-3-ide
• Synonyms: 6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide potassium salt; Acesulfame K; 6-Methyl-3,4-dihydro-1,2,3-oxathiazin-4-one 2,2-Dioxide Potassium Salt; E 950; Otizon; Potassium Acesulfame; Sunett; Sunnett; Sweet One.; Acesulfame Potassium; 6-甲基-1,2,3-氧恶嗪-4(3H)-酮 2,2-二氧化物 钾盐; AK 糖

Database IDs

• CAS Number: 55589-62-3
• EC Number: 259-715-3
• MDL Number: MFCD00043833
• Beilstein Number: 3637857
• PubChem SID: 162251951; 24870723; 24844910
• PubChem CID: 11074431
• E Number: E950

CALCULATED PROPERTIES

• Acid pKa: 3.0168872
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4835545
• LogD (pH = 7.4): -1.4943326
• Log P: -0.55152774
• Molar Refractivity: 32.7376 cm^3
• Polarizability: 13.17461 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: >250°C
• Sweetness: 200 × sucrose

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• RTECS: RP4489165
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: analytical standard; for food analysis
• Packaging: pkg of 1 g
• Empirical Formula (Hill Notation): C4H4KNO4S

DETAILS

Sigma Aldrich - 04054

Biochem/physiol Actions
′New generation′, heat-stable sweetener that has not been suspected to cause cancer nor be genotoxic. Allelic variation of the Tas1r3 gene affects behavioral taste responses to this molecule, suggesting that it is a T1R3 receptor ligand.

Toronto Research Chemicals - A132500

'New generation', heat-stable sweetener that has not been suspected to cause cancer nor be genotoxic. Allelic variation of the Tas1r3 gene affects behavioral taste responses to this molecule, suggesting that it is a T1R3 receptor ligand.

REFERENCES

• Armenta, S., et al.: J. Agric. Food Chem., 52, 7798 (2004)
• McCourt, J., et al.: Anal. Bioanal. Chem., 382, 1269 (2004)
• Capitan-Vallvey, L., et al.: Anal. Bioanal. Chem., 385, 385 (2004)