N-(2,4-Difluoro-3-formylphenyl)-1-propanesulfonamide - ≥95% , CAS No.918523-58-7

CAS: 918523-58-7 Cat. No.: N1071276 PubChem CID: 53419003

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C=O)F
• IUPAC Name: N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
• InChIKey: RWAQKKCELAQLHO-UHFFFAOYSA-N
• INCHI: 1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
• Isomeric SMILES: CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C=O)F
• Alternate CAS: 918523-58-7
• PubChem CID: 53419003

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: Benzoyl derivatives Benzaldehydes Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Vinylogous halides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Benzaldehyde - Benzoyl - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl fluoride - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous halide - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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: 263.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 263.043 Da
• Monoisotopic Mass: 263.043 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 355.000
• 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