2,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzenesulfonamide , CAS No.326901-91-1

CAS: 326901-91-1 Cat. No.: D958391 Peso molecular: 365.17 PubChem CID: 4313554

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl)[N+](=O)[O-])F
• IUPAC Name: 2,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzenesulfonamide
• InChIKey: ZQHBQTKWPFUUPP-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl2FN2O4S/c13-7-1-3-9(14)12(5-7)22(20,21)16-8-2-4-10(15)11(6-8)17(18)19/h1-6,16H
• Isómeros SMILES: C1=CC(=C(C=C1NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl)[N+](=O)[O-])F
• PubChem CID: 4313554
• Peso molecular: 365.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Dichlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Organosulfonamides Aminosulfonyl compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organofluorides Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - 1,4-dichlorobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl chloride - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organochloride - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 365.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 363.949 Da
• Monoisotopic Mass: 363.949 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 510.000
• 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