3-(Tert-butylsulfamoyl)-4-fluorobenzoic acid - ≥95% , CAS No.926245-18-3

CAS: 926245-18-3 Cat. No.: T1002625 Número EC: 160-515-2 PubChem CID: 9160477

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
• IUPAC Name: 3-(tert-butylsulfamoyl)-4-fluorobenzoic acid
• InChIKey: IVIQFJGPVKZBKX-UHFFFAOYSA-N
• INCHI: 1S/C11H14FNO4S/c1-11(2,3)13-18(16,17)9-6-7(10(14)15)4-5-8(9)12/h4-6,13H,1-3H3,(H,14,15)
• Isómeros SMILES: CC(C)(C)NS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
• PubChem CID: 9160477

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: Halobenzoic acids 4-halobenzoic acids Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzenesulfonyl group - Benzoic acid or derivatives - 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 - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - 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: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 275.063 Da
• Monoisotopic Mass: 275.063 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 410.000
• 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