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

CAS: 952182-65-9 Cat. No.: N982701 Molecular Weight: 389.21 PubChem CID: 24213888

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C(=C1)CO)NS(=O)(=O)C2=CC=C(C=C2)I
• PubChem CID: 24213888
• Molecular Weight: 389.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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