Potassium 4-nitro-2-sulfonatobenzoate - ≥95% , CAS No.5344-48-9

CAS: 5344-48-9 Cat. No.: P993662 Número EC: 611-000-0 PubChem CID: 71306942

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: C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].[K+].[K+]
• IUPAC Name: dipotassium;4-nitro-2-sulfonatobenzoate
• InChIKey: GINSPFZBRUHFCY-UHFFFAOYSA-L
• INCHI: 1S/C7H5NO7S.2K/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15;;/h1-3H,(H,9,10)(H,13,14,15);;/q;2*+1/p-2
• Isómeros SMILES: C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C(=O)[O-].[K+].[K+]
• CAS alternativo: 5344-48-9
• PubChem CID: 71306942

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives
        • Level5 Sulfobenzoic acids
          • Level6 2-sulfobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Sulfobenzoic acids
• Direct Parent: 2-sulfobenzoic acids
• Alternative Parents: Nitrobenzoic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Sulfonyls Organosulfonic acids Carboxylic acid salts Organic oxoazanium compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic potassium salts Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-sulfobenzoic acid - Nitrobenzoate - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organosulfonic acid - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - Carboxylic acid salt - C-nitro compound - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic salt - Organic oxygen compound - Organic potassium salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 2-position of the benzene group.
• 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: 323.360 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 322.89 Da
• Monoisotopic Mass: 322.89 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 373.000
• 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: 3

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