3,4-Dimethylbenzenesulfonyl isocyanate , CAS No.21926-45-4

CAS: 21926-45-4 Cat. No.: D1226311 Peso molecular: 211.24 PubChem CID: 18971514

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)S(=O)(=O)N=C=O)C
• IUPAC Name: 3,4-dimethyl-N-(oxomethylidene)benzenesulfonamide
• InChIKey: GDXVMOMJBMYCPI-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO3S/c1-7-3-4-9(5-8(7)2)14(12,13)10-6-11/h3-5H,1-2H3
• Isómeros SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N=C=O)C
• PubChem CID: 18971514
• Peso molecular: 211.24

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: Benzenesulfonyl compounds o-Xylenes Sulfonyl isocyanates Organosulfonic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Xylene - O-xylene - Sulfonyl isocyanate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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: 211.240 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.03 Da
• Monoisotopic Mass: 211.03 Da
• Topological Polar Surface Area: 72.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 338.000
• 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