2-Bromo-5-(morpholine-4-sulfonyl)benzoic acid - ≥98% , CAS No.301156-86-5

CAS: 301156-86-5 Cat. No.: B1045954 Molecular Weight: 350.190

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Br)C(=O)O
• IUPAC Name: 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
• InChIKey: WCERGBCHKURJQN-UHFFFAOYSA-N
• INCHI: 1S/C11H12BrNO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• Molecular Weight: 350.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzenesulfonyl compounds Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Bromobenzenes Organosulfonamides Aryl bromides Morpholines Vinylogous halides Sulfonyls Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Halobenzene - Bromobenzene - Morpholine - Oxazinane - Organosulfonic acid amide - Aryl halide - Aryl bromide - Vinylogous halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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

Chemical and Physical Properties

• Molecular Weight: 350.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 348.962 Da
• Monoisotopic Mass: 348.962 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 429.000
• 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