4-(4-Bromo-3-(trifluoromethyl)phenylsulfonyl)morpholine - ≥97% , CAS No.1020253-04-6

CAS: 1020253-04-6 Cat. No.: B178809 Molecular Weight: 374.2 PubChem CID: 46738718

GRADE & PURITY ≥97%

Synonyms

DTXSID70674373 | Morpholine, 4-[[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl]- | AKOS015835231 | 4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylmorpholine | 4-[4-BROMO-3-(TRIFLUOROMETHYL)BENZENESULFONYL]MORPHOLINE | A896940 | BS-19180 | MFCD09972160 | 102025

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID70674373 | Morpholine, 4-[[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl]- | AKOS015835231 | 4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylmorpholine | 4-[4-BROMO-3-(TRIFLUOROMETHYL)BENZENESULFONYL]MORPHOLINE | A896940 | BS-19180 | MFCD09972160 | 102025

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Br)C(F)(F)F
• IUPAC Name: 4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonylmorpholine
• InChIKey: BPOIFMSALBFKLX-UHFFFAOYSA-N
• INCHI: 1S/C11H11BrF3NO3S/c12-10-2-1-8(7-9(10)11(13,14)15)20(17,18)16-3-5-19-6-4-16/h1-2,7H,3-6H2
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Br)C(F)(F)F
• PubChem CID: 46738718
• Molecular Weight: 374.2

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: Trifluoromethylbenzenes Benzenesulfonyl compounds Bromobenzenes Aryl bromides Morpholines Organosulfonamides Sulfonyls Dialkyl ethers Oxacyclic compounds Azacyclic compounds Organobromides Organic oxides Alkyl fluorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonamide - Benzenesulfonyl group - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen 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: 374.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 372.96 Da
• Monoisotopic Mass: 372.96 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 431.000
• 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