3-(Methoxycarbonyl)-5-(N-methylmethylsulfonamido)benzoic acid - ≥95% , CAS No.695215-94-2

CAS: 695215-94-2 Cat. No.: M1061881 Peso molecular: 287.29 PubChem CID: 11150371

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN(C1=CC(=CC(=C1)C(=O)OC)C(=O)O)S(=O)(=O)C
• IUPAC Name: 3-methoxycarbonyl-5-[methyl(methylsulfonyl)amino]benzoic acid
• InChIKey: FLJKJNQTDSNBLQ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO6S/c1-12(19(3,16)17)9-5-7(10(13)14)4-8(6-9)11(15)18-2/h4-6H,1-3H3,(H,13,14)
• Isómeros SMILES: CN(C1=CC(=CC(=C1)C(=O)OC)C(=O)O)S(=O)(=O)C
• PubChem CID: 11150371
• Peso molecular: 287.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Sulfanilides Benzoic acid esters Benzoic acids Benzoyl derivatives Organosulfonamides Organic sulfonamides Methyl esters Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Sulfanilide - Benzoic acid - Benzoyl - Organic sulfonic acid amide - Organosulfonic acid amide - Methyl ester - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 287.290 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 287.046 Da
• Monoisotopic Mass: 287.046 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 454.000
• 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