4-Bromo-2-methoxy-5-sulfamoylbenzoic acid - ≥95% , CAS No.72135-37-6

CAS: 72135-37-6 Cat. No.: B953245 Peso molecular: 310.120 Número EC: 884-193-4

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=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Br
• IUPAC Name: 4-bromo-2-methoxy-5-sulfamoylbenzoic acid
• InChIKey: HPMUHUHXQQFRTF-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO5S/c1-15-6-3-5(9)7(16(10,13)14)2-4(6)8(11)12/h2-3H,1H3,(H,11,12)(H2,10,13,14)
• Peso molecular: 310.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids Benzenesulfonamides Halobenzoic acids Benzenesulfonyl compounds Benzoic acids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Bromobenzenes Aryl bromides Organosulfonamides Aminosulfonyl compounds Carboxylic acids Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Organobromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Benzenesulfonamide - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Organosulfonic acid amide - Aryl bromide - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy 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: 310.120 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 308.931 Da
• Monoisotopic Mass: 308.931 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 365.000
• 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