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Saccharin Calcium API

Synopsis, Chemistry

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Also known as: Saccharin calcium, 6485-34-3, Saccharin, calcium, Saccharin calcium anhydrous, 09aw1odn7b, 1,2-benzisothiazol-3(2h)-one, 1,1-dioxide, calcium salt (2:1)

Molecular Formula

C₁₄H₈CaN₂O₆S₂

Molecular Weight

404.4 g/mol

InChI Key

LNMAXKMUGYXKPJ-UHFFFAOYSA-L

FDA UNII

09AW1ODN7B

Flavoring agent and non-nutritive sweetener.

1 2D Structure

Saccharin Calcium API

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;1,1-dioxo-1,2-benzothiazol-3-olate

2.1.2 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

2.1.3 InChI Key

LNMAXKMUGYXKPJ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

09AW1ODN7B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Calcium, Saccharin

2. Saccharin

3. Saccharin Calcium

4. Saccharin Sodium

2.3.2 Depositor-Supplied Synonyms

1. Saccharin Calcium

2. 6485-34-3

3. Saccharin, Calcium

4. Saccharin Calcium Anhydrous

5. 09aw1odn7b

6. 1,2-benzisothiazol-3(2h)-one, 1,1-dioxide, Calcium Salt (2:1)

7. Calcium Saccharina

8. Calcium;1,1-dioxo-1,2-benzothiazol-3-olate;1-oxido-1-oxo-1,2-benzothiazol-3-one

9. Calcium Saccharinate

10. Calcium O-benzosulfimide

11. Calcium O-benzosulphimide

12. Calcium 2-benzosulphimide

13. Ccris 4226

14. Sulphobenzoic Imide Calcium Salt

15. 6381-91-5

16. Einecs 229-349-9

17. Unii-09aw1odn7b

18. Calcium Saccharin, Anhydrous

19. 1,2-benzisothiazolin-3-one, 1,1-dioxide, Calcium Salt

20. 1,2-benzisothiazol-3(2h)-one, 1,1-dioxide, Calcium Salt

21. Calcium Saccharin Usp-23

22. Schembl49027

23. Schembl1532580

24. Chembl2219732

25. Dtxsid0021252

26. 1,1-dioxide-1,2-benzisothiazol-3(2h)-one, Calcium Salt

27. Calcium Saccharin Anhydrous

28. Calcium Bis(3-oxo-3h-1,2-benzisothiazol-2-ide 1,1-dioxide)

29. Saccharin Calcium [who-dd]

30. Calcium Saccharin Spray Dried Powder

31. Q27236475

32. 1,2-benzisothiazol-3(2h)-one,1,1-dioxide, Calcium Salt (2:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈CaN₂O₆S₂
Molecular Weight	404.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	403.9449692 g/mol
Monoisotopic Mass	403.9449692 g/mol
Topological Polar Surface Area	156 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Sweetening Agents

Substances that sweeten food, beverages, medications, etc., such as sugar, saccharine or other low-calorie synthetic products. (From Random House Unabridged Dictionary, 2d ed) (See all compounds classified as Sweetening Agents.)