1,2-Benzoxazol-3-yl 4-acetamidobenzene-1-sulfonate - ≥95% , CAS No.77408-67-4

CAS: 77408-67-4 Cat. No.: B1310208 Molecular Weight: 332.3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=NOC3=CC=CC=C32
• IUPAC Name: 1,2-benzoxazol-3-yl 4-acetamidobenzenesulfonate
• InChIKey: SIXNKGXJEIVCDH-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O5S/c1-10(18)16-11-6-8-12(9-7-11)23(19,20)22-15-13-4-2-3-5-14(13)21-17-15/h2-9H,1H3,(H,16,18)
• Molecular Weight: 332.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: Acetanilides Arylsulfonic acids and derivatives Benzenesulfonyl compounds Benzisoxazoles N-acetylarylamines Organosulfonic acid esters Isoxazoles Heteroaromatic compounds Acetamides Sulfonyls Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonate ester - Acetanilide - Arylsulfonic acid or derivatives - N-acetylarylamine - Anilide - Benzenesulfonyl group - Benzisoxazole - N-arylamide - Organosulfonic acid ester - Isoxazole - Azole - Acetamide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 332.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 332.047 Da
• Monoisotopic Mass: 332.047 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 524.000
• 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