4-((4-Bromo-2-fluorophenyl)sulfonyl)morpholine - ≥95% , CAS No.1000068-42-7

CAS: 1000068-42-7 Cat. No.: B1004197 Molecular Weight: 324.17 PubChem CID: 53440012

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=C(C=C(C=C2)Br)F
• IUPAC Name: 4-(4-bromo-2-fluorophenyl)sulfonylmorpholine
• InChIKey: BQYQHCWRUSXGLN-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrFNO3S/c11-8-1-2-10(9(12)7-8)17(14,15)13-3-5-16-6-4-13/h1-2,7H,3-6H2
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=C(C=C(C=C2)Br)F
• PubChem CID: 53440012
• Molecular Weight: 324.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Organosulfonamides Morpholines Sulfonyls Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organobromides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Morpholine - Organosulfonic acid amide - Oxazinane - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 324.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 322.963 Da
• Monoisotopic Mass: 322.963 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 353.000
• 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