3-[(4-Benzylpiperazin-1-yl)sulfonyl]-4-fluorobenzoic acid - ≥98% , CAS No.1054112-12-7

CAS: 1054112-12-7 Cat. No.: B937412 Peso molecular: 378.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)C3=C(C=CC(=C3)C(=O)O)F
• IUPAC Name: 3-(4-benzylpiperazin-1-yl)sulfonyl-4-fluorobenzoic acid
• InChIKey: UOPUCDMCLMFVPV-UHFFFAOYSA-N
• INCHI: 1S/C18H19FN2O4S/c19-16-7-6-15(18(22)23)12-17(16)26(24,25)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
• Peso molecular: 378.400

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 Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Fluorobenzenes N-alkylpiperazines Organosulfonamides Aryl fluorides Sulfonyls Amino acids Trialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Benzylamine - Phenylmethylamine - Fluorobenzene - Aralkylamine - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Amine - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic 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: 378.400 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 378.105 Da
• Monoisotopic Mass: 378.105 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 580.000
• 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