Food sweetener saccharin sodium solution reference material - Standard values:1.00mg/ml U=2%(k=2) , CAS No.128-44-9

CAS: 128-44-9 Cat. No.: F283794 Molecular Weight: 205.17 EC Number: 204-886-1

GRADE & PURITY Standard values:1.00mg/ml U=2%(k=2)

Synonyms

SACCHARIN SODIUM|128-44-9|Sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1,1-dioxide|Sodium saccharin|Saccharin, sodium|Sodium saccharine|Saccharin sodium anhydrous|Sodium saccharinate|Cristallose|Crystallose|Kristallose|Willosetten|Madhurin|Saccharin sodium, a

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Considerations for use

Single use after opening.Glass ampoules, once opened, cannot be re melt sealed for use as a standard substance.The duration of response was 12 months.

Specifications

Synonyms

SACCHARIN SODIUM | 128-44-9 | Sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1, 1-dioxide | Sodium saccharin | Saccharin, sodium | Sodium saccharine | Saccharin sodium anhydrous | Sodium saccharinate | Cristallose | Crystallose | Kristallose | Willosetten | Madhurin | Saccharin sodium, a

Specifications & Purity

Standard values:1.00mg/ml U=2%(k=2)

Storage

Protected from light, Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]
• IUPAC Name: sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one
• InChIKey: WINXNKPZLFISPD-UHFFFAOYSA-M
• INCHI: 1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+]
• Molecular Weight: 205.17
• Reaxy-Rn: 3599229
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3599229&ln=

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: organic molecular entity

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

Associated Targets(Human)

TAS2R31 Tchem Taste receptor type 2 member 31 (86 Activities)

Discover Target: TAS2R31

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 205.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 204.981 Da
• Monoisotopic Mass: 204.981 Da
• Topological Polar Surface Area: 60.600 Ų
• Heavy Atom Count: 13
• 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: 2

XLogP3

References

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