Saccharin sodium salt hydrate - analytical standard , CAS No.82385-42-0

CAS: 82385-42-0 Cat. No.: S114376 Peso molecular: 205.17 (anhydrous basis) Beilstein Registry Number: 3599229 Número EC: 204-886-1

GRADE & PURITY Analytical standard

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

Descripción general

sweetness 300 × sucrose

Specifications

Sinónimos

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

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: [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
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Na+]
• WGK Alemania: 2
• CAS alternativo: 6155-57-3
• Peso molecular: 205.17 (anhydrous basis)
• Beilstein: 3599229

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive.
• Punto de fusión (°C): 226-231°C
• Peso molecular: 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

Referencias

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]