4-Chloro-3-(1,1-dioxidoisothiazolidin-2-YL)aniline - ≥95% , CAS No.494776-93-1

CAS: 494776-93-1 Cat. No.: C970227 Molecular Weight: 246.71 PubChem CID: 9079178

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(S(=O)(=O)C1)C2=C(C=CC(=C2)N)Cl
• IUPAC Name: 4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
• InChIKey: LENKHMXJJDPDCS-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O2S/c10-8-3-2-7(11)6-9(8)12-4-1-5-15(12,13)14/h2-3,6H,1,4-5,11H2
• Isomeric SMILES: C1CN(S(=O)(=O)C1)C2=C(C=CC(=C2)N)Cl
• PubChem CID: 9079178
• Molecular Weight: 246.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Aniline and substituted anilines Gamma sultams Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl chlorides Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Aniline or substituted anilines - Chlorobenzene - Gamma-sultam - Halobenzene - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Aryl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Primary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

• Molecular Weight: 246.710 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.023 Da
• Monoisotopic Mass: 246.023 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 327.000
• 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