3-(Dimethylsulfamoyl)-4,5-dimethylbenzoic acid - ≥95% , CAS No.851168-78-0

CAS: 851168-78-0 Cat. No.: D1254834 Peso molecular: 257.31

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC(=C1C)S(=O)(=O)N(C)C)C(=O)O
• IUPAC Name: 3-(dimethylsulfamoyl)-4,5-dimethylbenzoic acid
• InChIKey: CGSLGWNCHWGFOV-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO4S/c1-7-5-9(11(13)14)6-10(8(7)2)17(15,16)12(3)4/h5-6H,1-4H3,(H,13,14)
• Peso molecular: 257.31

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: Benzoic acids Benzenesulfonyl compounds o-Xylenes Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - O-xylene - Xylene - Benzoyl - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - 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: 257.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 257.072 Da
• Monoisotopic Mass: 257.072 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 385.000
• 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