3-(Diethylsulfamoyl)-4-fluorobenzoic acid - ≥95% , CAS No.311785-50-9

CAS: 311785-50-9 Cat. No.: D1343059 Peso molecular: 275.3 Número EC: 843-705-6

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: CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
• IUPAC Name: 3-(diethylsulfamoyl)-4-fluorobenzoic acid
• InChIKey: HXKCWWBXEMEMND-UHFFFAOYSA-N
• INCHI: 1S/C11H14FNO4S/c1-3-13(4-2)18(16,17)10-7-8(11(14)15)5-6-9(10)12/h5-7H,3-4H2,1-2H3,(H,14,15)
• Peso molecular: 275.3

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: 4-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - 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: 275.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 275.063 Da
• Monoisotopic Mass: 275.063 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 388.000
• 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