N-Iodosaccharin - ≥98%(T) , CAS No.86340-94-5

CAS: 86340-94-5 Cat. No.: N159633 Molecular Weight: 309.08 Beilstein Registry Number: 27(2)220 EC Number: 691-504-5

GRADE & PURITY ≥98%(T)

Synonyms

MFCD09037939 | 2-iodo-1,1-dioxo-1,2-benzothiazol-3-one | SCHEMBL358829 | T73010 | 2-Iodobenzo[d]isothiazol-3(2H)-one 1,1-dioxide | 1,2-Benzisothiazol-3(2H)-one, 2-iodo-, 1,1-dioxide | UNII-11WJR74OBI | 11WJR74OBI | Q27251345 | A857278 | AKOS028108826 | AM

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

MFCD09037939 | 2-iodo-1, 1-dioxo-1, 2-benzothiazol-3-one | SCHEMBL358829 | T73010 | 2-Iodobenzo[d]isothiazol-3(2H)-one 1, 1-dioxide | 1, 2-Benzisothiazol-3(2H)-one, 2-iodo-, 1, 1-dioxide | UNII-11WJR74OBI | 11WJR74OBI | Q27251345 | A857278 | AKOS028108826 | AM

Specifications & Purity

≥98%(T)

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)I
• IUPAC Name: 2-iodo-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: XQKQROJYWLWDMP-UHFFFAOYSA-N
• INCHI: 1S/C7H4INO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)I
• Molecular Weight: 309.08
• Beilstein: 27(2)220
• Reaxy-Rn: 177561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=177561&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 Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• Molecular Weight: 309.080 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 308.896 Da
• Monoisotopic Mass: 308.896 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 334.000
• 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