4-((2-(Bromomethyl)phenyl)sulfonyl)morpholine - ≥95% , CAS No.941717-06-2

CAS: 941717-06-2 Cat. No.: B195967 Molecular Weight: 320.2

GRADE & PURITY ≥95%

Synonyms

2-[(Morpholin-4-yl)sulfonyl]benzyl bromide | 2-[(Morpholin-4-yl)sulphonyl]benzyl bromide | 4-{[2-(BROMOMETHYL)PHENYL]SULFONYL}MORPHOLINE | 4-[2-(bromomethyl)phenyl]sulfonylmorpholine | 4-[2-(bromomethyl)benzenesulfonyl]morpholine | AKOS016012365 | MFCD098

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-[(Morpholin-4-yl)sulfonyl]benzyl bromide | 2-[(Morpholin-4-yl)sulphonyl]benzyl bromide | 4-{[2-(BROMOMETHYL)PHENYL]SULFONYL}MORPHOLINE | 4-[2-(bromomethyl)phenyl]sulfonylmorpholine | 4-[2-(bromomethyl)benzenesulfonyl]morpholine | AKOS016012365 | MFCD098

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC=CC=C2CBr
• IUPAC Name: 4-[2-(bromomethyl)phenyl]sulfonylmorpholine
• InChIKey: VRRKTYLWVKMVJU-UHFFFAOYSA-N
• INCHI: 1S/C11H14BrNO3S/c12-9-10-3-1-2-4-11(10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-9H2
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=CC=CC=C2CBr
• Molecular Weight: 320.2
• Reaxy-Rn: 24646300
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24646300&ln=

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 Benzyl bromides Organosulfonamides Morpholines Sulfonyls Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzyl bromide - Benzyl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl bromide - Alkyl halide - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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: 320.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 318.988 Da
• Monoisotopic Mass: 318.988 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 335.000
• 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