N-[2-(Hydroxymethyl)phenyl]-4-iodobenzenesulfonamide , CAS No.952182-65-9

CAS: 952182-65-9 Cat. No.: N982701 Peso molecular: 389.21 PubChem CID: 24213888

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)CO)NS(=O)(=O)C2=CC=C(C=C2)I
• IUPAC Name: N-[2-(hydroxymethyl)phenyl]-4-iodobenzenesulfonamide
• InChIKey: JGPMHZBKFFMVJP-UHFFFAOYSA-N
• INCHI: 1S/C13H12INO3S/c14-11-5-7-12(8-6-11)19(17,18)15-13-4-2-1-3-10(13)9-16/h1-8,15-16H,9H2
• Isómeros SMILES: C1=CC=C(C(=C1)CO)NS(=O)(=O)C2=CC=C(C=C2)I
• PubChem CID: 24213888
• Peso molecular: 389.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzyl alcohols Iodobenzenes Sulfonyls Organosulfonic acids and derivatives Vinyl iodides Iodoalkenes Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzyl alcohol - Iodobenzene - Halobenzene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 389.210 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 388.958 Da
• Monoisotopic Mass: 388.958 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 374.000
• 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