CALCIUM SACCHARIN, ANHYDROUS
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CALCIUM SACCHARIN, ANHYDROUS |
| CAS Reg.No.(or other ID) | 6485-34-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62610 |
| IUPAC Name | calcium;1,1-dioxo-1,2-benzothiazol-3-olate |
| InChI | InChI=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 Key | LNMAXKMUGYXKPJ-UHFFFAOYSA-L |
| Canonical SMILES | C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2] |
| Molecular Formula | C14H8CaN2O6S2 |
| Wikipedia | saccharin calcium |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 404.424 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Complexity | 314.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z O A B g A A g A A A A A A A A A A A A A A Q I A A A A w Y A A A A A A A A E A B Q A A A H g Q A Q A A A D A C B 2 A A w A Y A A A A K g A i B i A H B C A B A g A A A I i B g g C J g I J q K A E R C A M A A k w A E I i A e A w C A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 156.0 |
| Monoisotopic Mass | 403.945 |
| Exact Mass | 403.945 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Not available |
| 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 |
| Description | This compound 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). |
From ClassyFire