3-(Chlorosulfonyl)-4-methyl-5-nitrobenzoic acid - ≥95% , CAS No.52317-26-7

CAS: 52317-26-7 Cat. No.: C1226951 Peso molecular: 279.65

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1S(=O)(=O)Cl)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 3-chlorosulfonyl-4-methyl-5-nitrobenzoic acid
• InChIKey: ULXAVQYPPDSMTF-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO6S/c1-4-6(10(13)14)2-5(8(11)12)3-7(4)17(9,15)16/h2-3H,1H3,(H,11,12)
• Peso molecular: 279.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzenesulfonyl chlorides Benzoic acids Nitrotoluenes Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzenesulfonyl chloride - Benzoic acid - Nitrobenzene - Benzenesulfonyl group - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 279.650 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 278.96 Da
• Monoisotopic Mass: 278.96 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 17
• 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