N-Formylsaccharin - ≥98% , CAS No.50978-45-5

CAS: 50978-45-5 Cat. No.: N158952 Molecular Weight: 211.19

GRADE & PURITY ≥98%

Synonyms

N-Formylsaccharin | 1,1,3-trioxo-1,2-benzothiazole-2-carbaldehyde | SY056480 | F0854 | saccharinal | DTXSID80715600 | AKOS027323595 | 1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazole-2-carbaldehyde | LMPIFZSJKLLOLM-UHFFFAOYSA-N | FT-0734588 | s12272

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-Formylsaccharin | 1, 1, 3-trioxo-1, 2-benzothiazole-2-carbaldehyde | SY056480 | F0854 | saccharinal | DTXSID80715600 | AKOS027323595 | 1, 1, 3-Trioxo-1, 3-dihydro-2H-1lambda~6~, 2-benzothiazole-2-carbaldehyde | LMPIFZSJKLLOLM-UHFFFAOYSA-N | FT-0734588 | s12272

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771334
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771334
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)C=O
• IUPAC Name: 1,1,3-trioxo-1,2-benzothiazole-2-carbaldehyde
• InChIKey: LMPIFZSJKLLOLM-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO4S/c10-5-9-8(11)6-3-1-2-4-7(6)14(9,12)13/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)C=O
• Molecular Weight: 211.19
• Reaxy-Rn: 21741916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21741916&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 Dicarboximides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Dicarboximide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

• Solubility: Slightly soluble in Dimethylformamide
• Sensitivity: Moisture and air sensitive
• Molecular Weight: 211.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 210.994 Da
• Monoisotopic Mass: 210.994 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 369.000
• 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: 1