2-(([3-(Trifluoromethyl)phenyl]sulfonyl)amino)benzoic acid - ≥95% , CAS No.306955-85-1

CAS: 306955-85-1 Cat. No.: T1070574 Peso molecular: 345.3 Número EC: 117-801-7 PubChem CID: 2062366

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: C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
• InChIKey: STTDXJDJQQYOPK-UHFFFAOYSA-N
• INCHI: 1S/C14H10F3NO4S/c15-14(16,17)9-4-3-5-10(8-9)23(21,22)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
• PubChem CID: 2062366
• Peso molecular: 345.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Trifluoromethylbenzenes Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Organosulfonamides Vinylogous amides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Alkyl fluorides Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 345.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 345.028 Da
• Monoisotopic Mass: 345.028 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 529.000
• 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