4-(Methylsulfonyl)-2-morpholinobenzoic Acid - ≥97% , CAS No.1197193-34-2

CAS: 1197193-34-2 Cat. No.: M734068 Molecular Weight: 285.32 PubChem CID: 56972850

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 0.4

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)N2CCOCC2
• IUPAC Name: 4-methylsulfonyl-2-morpholin-4-ylbenzoic acid
• InChIKey: IJHCLZVPIKNHAT-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO5S/c1-19(16,17)9-2-3-10(12(14)15)11(8-9)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)N2CCOCC2
• PubChem CID: 56972850
• Molecular Weight: 285.32

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: Aminobenzoic acids Benzoic acids Benzenesulfonyl compounds Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Sulfones Amino acids Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Sulfonyl - Sulfone - Amino acid or derivatives - Tertiary amine - Amino acid - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Amine - Organosulfur compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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: 285.320 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 285.067 Da
• Monoisotopic Mass: 285.067 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 424.000
• 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