2-(Methylsulfonyl)-4-morpholinobenzaldehyde - ≥98% , CAS No.1197193-29-5

CAS: 1197193-29-5 Cat. No.: M733376 PubChem CID: 53393399

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=C(C=CC(=C1)N2CCOCC2)C=O
• IUPAC Name: 2-methylsulfonyl-4-morpholin-4-ylbenzaldehyde
• InChIKey: PFUGBZLMKRXOIV-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4S/c1-18(15,16)12-8-11(3-2-10(12)9-14)13-4-6-17-7-5-13/h2-3,8-9H,4-7H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=C(C=CC(=C1)N2CCOCC2)C=O
• Alternate CAS: 1197193-29-5
• PubChem CID: 53393399

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Benzenesulfonyl compounds Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Sulfones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzenesulfonyl group - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Aldehyde - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 269.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 383.000
• 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