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5-Chloro Acesulfame

CAT: 0572-TRC-C363250-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C363250-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72827-08-8
Synonyms
5-Chloro-6-methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide; Acesulfam Potassium Imp. B (EP)
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC1=C(Cl)C(=O)NS(=O)(=O)O1
Molecular Formula
C4 H4 Cl N O4 S
Molecular Weight
197.6
InChI
InChI=1S/C4H4ClNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)
Additionnal Information
IUPAC name: 5-chloro-6-methyl-2,2-dioxooxathiazin-4-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Chloroacesulfame
CAS Number72827-08-8
PubChem CID11735746
IUPAC Name5-chloro-6-methyl-2,2-dioxooxathiazin-4-one
Molecular FormulaC4H4ClNO4S
Molecular Weight197.60
XLogP0.5
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity324
SMILES
CC1=C(C(=O)NS(=O)(=O)O1)Cl
InChI
InChI=1S/C4H4ClNO4S/c1-2-3(5)4(7)6-11(8,9)10-2/h1H3,(H,6,7)
InChIKey
YVZOKLTZSNJEQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloroacesulfame
CAS: 72827-08-8
CID: 11735746
Formula: C4H4ClNO4S
MW: 197.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.60
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass196.9549565
Monoisotopic Mass196.9549565
Topological Polar Surface Area80.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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