1,4-Dihydro-2,4-dioxo-2H-3,1-benzoxazine-6-sulfonyl chloride - ≥97% , CAS No.74171-22-5

CAS: 74171-22-5 Cat. No.: D1337961 Molecular Weight: 261.64 EC Number: 841-790-4 PubChem CID: 22671618

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)Cl)C(=O)OC(=O)N2
• IUPAC Name: 2,4-dioxo-1H-3,1-benzoxazine-6-sulfonyl chloride
• InChIKey: YLRUKOOOADWBQH-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO5S/c9-16(13,14)4-1-2-6-5(3-4)7(11)15-8(12)10-6/h1-3H,(H,10,12)
• Isomeric SMILES: C1=CC2=C(C=C1S(=O)(=O)Cl)C(=O)OC(=O)N2
• PubChem CID: 22671618
• Molecular Weight: 261.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Vinylogous amides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Vinylogous amide - Heteroaromatic compound - Lactone - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 261.640 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 260.95 Da
• Monoisotopic Mass: 260.95 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 428.000
• 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