4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine - ≥98% , CAS No.22179-31-3

CAS: 22179-31-3 Cat. No.: C1069858 Molecular Weight: 306.72 PubChem CID: 2777378

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• IUPAC Name: 4-(4-chloro-3-nitrophenyl)sulfonylmorpholine
• InChIKey: ZWXQXPHBRFHIRB-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O5S/c11-9-2-1-8(7-10(9)13(14)15)19(16,17)12-3-5-18-6-4-12/h1-2,7H,3-6H2
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
• PubChem CID: 2777378
• Molecular Weight: 306.72

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 Nitrobenzenes Nitroaromatic compounds Chlorobenzenes Organosulfonamides Aryl chlorides Morpholines Sulfonyls Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxide - Organic zwitterion - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen 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: 306.720 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 306.008 Da
• Monoisotopic Mass: 306.008 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 426.000
• 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