Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2015-07-20 21:35:58 UTC
Primary IDFDB000919
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSaccharin sodium
DescriptionSweetener
CAS Number128-44-9
Structure
Thumb
Synonyms
SynonymSource
1,1-Dioxide-1,2-benzisothiazol-3(2H)-one, sodium saltbiospider
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, sodium s altbiospider
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, sodium saltbiospider
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium saltbiospider
1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium derivbiospider
1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium deriv.biospider
1,2-benzisothiazolin-3-one, 1,1-dioxide, sodium saltbiospider
artificial sweetening substance gendorf 450biospider
Benzoic acid sulfimide, sodiumbiospider
Dagutanbiospider
FEMA 2997db_source
O-benzoic sulfimide sodium salt dihydratebiospider
O-sulfobenzoic acid imide sodium saltbiospider
Saccharin - sodium saltbiospider
Saccharin sodium, anhydrousbiospider
Saccharin sodium, USANdb_source
Saccharin, sodium salt (C7H5NO3S.xNa)biospider
Saccharine sodium saltbiospider
Saccharinnatriumbiospider
Saccharoidum natricumbiospider
Sodium 1,2 benzisothiazolin-3-one-1,1-dioxidebiospider
sodium 1,2-benzisothiasolin-3-one-1,1-dioxidebiospider
Sodium 1,2-benzisothiazol-3(2H)-one, 1,1-dioxidebiospider
Sodium 1,2-benzisothiazolin-3-one 1,1-dioxidebiospider
Sodium 1,2-benzothiazol-3-on-2-ide 1,1-dioxidebiospider
Sodium 2-benzosulphimidebiospider
sodium 3-oxo-3H-1,2-benzisothiazol-2-ide 1,1-dioxidebiospider
Sodium benzosulfimidebiospider
Sodium benzosulphimidebiospider
Sodium o-benzosulphimidebiospider
SODIUM SACCHARIN (SEE ALSO SACCHARIN, CAS 81-07-2)biospider
Sodium saccharin, anhydrousbiospider
Soluble glusidebiospider
Sucaryldb_source
Succarilbiospider
Sucrabiospider
Sulfobenzoic imide, sodium saltbiospider
Sulphobenzoic imide, sodium saltbiospider
Wil losettenbiospider
Predicted Properties
PropertyValueSource
logP0.45ChemAxon
pKa (Strongest Acidic)1.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H5NNaO3S
IUPAC namesodium 2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione
InChI IdentifierInChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1
InChI KeyWINXNKPZLFISPD-UHFFFAOYSA-N
Isomeric SMILES[Na+].O=C1NS(=O)(=O)C2=C1C=CC=C2
Average Molecular Weight206.174
Monoisotopic Molecular Weight205.988783396
Classification
Description belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,2-benzothiazole
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 228.8-229.7°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-3522245a1526ed13adf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1790000000-2d50ec11ef1fc9476ee5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-6910000000-c396ad59c25dd37cfcd7View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID656582
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBMT14-M:BMT15-N
EAFUS ID3350
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034461
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference