3-(2-Oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid - ≥95% , CAS No.929975-45-1

CAS: 929975-45-1 Cat. No.: O982688 Molecular Weight: 286.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)N)OC(=O)N2CCC(=O)O
• IUPAC Name: 3-(2-oxo-6-sulfamoyl-1,3-benzoxazol-3-yl)propanoic acid
• InChIKey: WKRIYKYDPGIKRA-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O6S/c11-19(16,17)6-1-2-7-8(5-6)18-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)(H2,11,16,17)
• Molecular Weight: 286.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Organosulfonamides Organic sulfonamides Benzenoids Oxazoles Heteroaromatic compounds Enol esters Carbamate esters Aminosulfonyl compounds Organic carbonic acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Oxazolidinone - Heteroaromatic compound - Aminosulfonyl compound - Carbamic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxazole - Enol ester - Azole - Carbonic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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

Chemical and Physical Properties

• Molecular Weight: 286.260 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 286.026 Da
• Monoisotopic Mass: 286.026 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 485.000
• 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