Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2015-07-20 21:35:59 UTC
Primary IDFDB000920
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSaccharin calcium
DescriptionSweetener
CAS Number6485-34-3
Structure
Thumb
Synonyms
SynonymSource
1,1-Dioxide-1,2-benzisothiazol-3(2H)-one, calcium saltbiospider
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, calcium saltbiospider
1,2-Benzisothiazolin-3-one, 1,1-dioxide, calcium saltbiospider
Calcium 2-benzosulphimidebiospider
calcium bis(3-oxo-3H-1,2-benzisothiazol-2-ide 1,1-dioxide)biospider
Calcium o-benzosulphimidebiospider
Calcium saccharinbiospider
Calcium saccharinabiospider
Calcium saccharinatebiospider
Saccharin calcium anhydrousbiospider
Saccharin calcium, USANdb_source
Saccharin, calciumbiospider
Sulphobenzoic imide calcium saltbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP2.13ALOGPS
logP0.82ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)-0.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.27 m³·mol⁻¹ChemAxon
Polarizability15.65 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H8CaN2O6S2
IUPAC namecalcium bis(1,1-dioxo-1λ⁶,2-benzothiazol-3-olate)
InChI IdentifierInChI=1S/2C7H5NO3S.Ca/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h2*1-4H,(H,8,9);/q;;+2/p-2
InChI KeyLNMAXKMUGYXKPJ-UHFFFAOYSA-L
Isomeric SMILES[Ca++].[O-]C1=NS(=O)(=O)C2=CC=CC=C12.[O-]C1=NS(=O)(=O)C2=CC=CC=C12
Average Molecular Weight404.431
Monoisotopic Molecular Weight403.944968533
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
  • Organic calcium salt
  • Azacycle
  • Organic nitrogen compound
  • Organic salt
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62610
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:BMT16-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1358891
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