N-(2-methoxy-5-nitrophenyl)-N-(methylsulfonyl)glycine , CAS No.718603-61-3

CAS: 718603-61-3 Cat. No.: N1021960 PubChem CID: 967323

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)[N+](=O)[O-])N(CC(=O)O)S(=O)(=O)C
• IUPAC Name: 2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetic acid
• InChIKey: VWVSDQXAMIZDFN-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O7S/c1-19-9-4-3-7(12(15)16)5-8(9)11(6-10(13)14)20(2,17)18/h3-5H,6H2,1-2H3,(H,13,14)
• Isómeros SMILES: COC1=C(C=C(C=C1)[N+](=O)[O-])N(CC(=O)O)S(=O)(=O)C
• PubChem CID: 967323

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Sulfanilides Alpha amino acids and derivatives Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Alpha-amino acid or derivatives - Sulfanilide - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the 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

Propiedades químicas y físicas

• Peso molecular: 304.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 304.037 Da
• Monoisotopic Mass: 304.037 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 467.000
• 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