4-Chloro-3-((2-methoxy-5-nitrophenyl)sulfamoyl)benzoic acid - ≥95% , CAS No.327092-59-1

CAS: 327092-59-1 Cat. No.: C1000044 Peso molecular: 386.800 Número EC: 984-127-5

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: COC1=C(C=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)C(=O)O)Cl
• IUPAC Name: 4-chloro-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• InChIKey: AHLPHWFEPUMSIJ-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClN2O7S/c1-24-12-5-3-9(17(20)21)7-11(12)16-25(22,23)13-6-8(14(18)19)2-4-10(13)15/h2-7,16H,1H3,(H,18,19)
• Peso molecular: 386.800

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 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Methoxyanilines Anisoles Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - 4-halobenzoic acid or derivatives - Sulfanilide - Benzenesulfonamide - Benzoic acid - Benzenesulfonyl group - Benzoic acid or derivatives - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organic cation - 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: 386.800 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 385.998 Da
• Monoisotopic Mass: 385.998 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 603.000
• 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