Saccharin sodium salt hydrate - ≥99% , CAS No.82385-42-0

CAS: 82385-42-0 Cat. No.: S121796 Molecular Weight: 205.17 (anhydrous basis) Beilstein Registry Number: 3599229 EC Number: 204-886-1

GRADE & PURITY ≥99%

Synonyms

E?,2-benzothiazol-2-ide hydrate | A9CO00M9HV | DTXCID401992 | DTXSID7021992 | sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate | 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate | Tox21_300604 | Saccharin sodium salt hydrate | AKOS02667744

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.

Specifications

Synonyms

E?, 2-benzothiazol-2-ide hydrate | A9CO00M9HV | DTXCID401992 | DTXSID7021992 | sodium;1, 1-dioxo-1, 2-benzothiazol-3-olate;hydrate | 1, 2-Benzisothiazol-3(2H)-one, 1, 1-dioxide, sodium salt, hydrate | Tox21_300604 | Saccharin sodium salt hydrate | AKOS02667744

Specifications & Purity

≥99%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488189814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189814
• Canonical Smiles: [Na+].[H]O[H].[O-]C1=NS(=O)(=O)c2ccccc12
• IUPAC Name: sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;hydrate
• InChIKey: ILJOYZVVZZFIKA-UHFFFAOYSA-M
• INCHI: 1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Na+]
• WGK Germany: 2
• Alternate CAS: 6155-57-3
• Molecular Weight: 205.17 (anhydrous basis)
• Beilstein: 3599229

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Organosulfonic acids and derivatives Carboxylic acids and derivatives Carbene-type 1,3-dipolar compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carbene-type 1,3-dipolar compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic salt - Organic sodium salt - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 226-231°C
• Molecular Weight: 223.180 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 222.992 Da
• Monoisotopic Mass: 222.992 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 308.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Mohan Zhang, Xin Yang, Wan Xu, Xiaobo Cai, Mingxiang Wang, Yuying Xu, Peilin Yu, Jun Zhang, Yifan Zheng, Jiang Chen, Jun Yang, Xinqiang Zhu.  (2019)  Evaluation of the effects of three sulfa sweeteners on the lifespan and intestinal fat deposition in C. elegans.  FOOD RESEARCH INTERNATIONAL,      [PMID:31229125] [10.1016/j.foodres.2019.03.028]

2. Jingle Jiang, Lina Qi, Quanwei Wei, Fangxiong Shi.  (2017)  Effects of daily exposure to saccharin sodium and rebaudioside A on the ovarian cycle and steroidogenesis in rats.  REPRODUCTIVE TOXICOLOGY,      [PMID:29262312] [10.1016/j.reprotox.2017.12.006]

3. Chao Lei, Shun Zhang, Wen-Xin Liu, Ming-Li Ye, Yong-Gang Zhao.  (2024)  Fast Determination of Eleven Food Additives in River Water Using C18 Functionalized Magnetic Organic Polymer Nanocomposite Followed by High-Performance Liquid Chromatography.  MOLECULES,      [PMID:39125079] [10.3390/molecules29153675]