3-[(4-Fluorophenyl)sulfonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid - ≥90% , CAS No.1008396-75-5

CAS: 1008396-75-5 Cat. No.: F946307 Molecular Weight: 285.29 PubChem CID: 3306150

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1C2C1C(N(C2)S(=O)(=O)C3=CC=C(C=C3)F)C(=O)O
• IUPAC Name: 3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• InChIKey: BNUDSGMYXYNNMY-UHFFFAOYSA-N
• INCHI: 1S/C12H12FNO4S/c13-8-1-3-9(4-2-8)19(17,18)14-6-7-5-10(7)11(14)12(15)16/h1-4,7,10-11H,5-6H2,(H,15,16)
• Isomeric SMILES: C1C2C1C(N(C2)S(=O)(=O)C3=CC=C(C=C3)F)C(=O)O
• PubChem CID: 3306150
• Molecular Weight: 285.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Sugar amino acids and derivatives
            • Level7 Bicyclic amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Sugar amino acids and derivatives
• Direct Parent: Bicyclic amino acids and derivatives
• Alternative Parents: Alpha amino acids and derivatives Benzenesulfonamides Piperidinecarboxylic acids Benzenesulfonyl compounds Pyrrolidine carboxylic acids Fluorobenzenes Organosulfonamides Aryl fluorides Sulfonyls Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bicyclic amino acid - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Piperidine - Sulfonyl - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic amino acids and derivatives. These are sugar amino acids in which the amino acid is attached to or partly borne within a bicyclic ring system.
• 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

Chemical and Physical Properties

• Molecular Weight: 285.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 285.047 Da
• Monoisotopic Mass: 285.047 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 480.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1