3-Oxo-3,4-dihydro-2h-1,4-benzoxazine-6-sulfonyl chloride - ≥95% , CAS No.31794-45-3

CAS: 31794-45-3 Cat. No.: O183639 Molecular Weight: 247.7 EC Number: 821-909-6

GRADE & PURITY ≥95%

Synonyms

3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonylchloride | CGTCULUUVYBAPX-UHFFFAOYSA-N | PS-10844 | Z119990040 | 3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine- 6-sulfonyl chloride | 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride | F8880-0048 | 3-ox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-oxo-3, 4-dihydro-2H-benzo[b][1, 4]oxazine-6-sulfonylchloride | CGTCULUUVYBAPX-UHFFFAOYSA-N | PS-10844 | Z119990040 | 3-Oxo-3, 4-dihydro-2H-benzo[1, 4]oxazine- 6-sulfonyl chloride | 3-oxo-3, 4-dihydro-2H-1, 4-benzoxazine-6-sulfonyl chloride | F8880-0048 | 3-ox

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)Cl
• IUPAC Name: 3-oxo-4H-1,4-benzoxazine-6-sulfonyl chloride
• InChIKey: CGTCULUUVYBAPX-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO4S/c9-15(12,13)5-1-2-7-6(3-5)10-8(11)4-14-7/h1-3H,4H2,(H,10,11)
• Isomeric SMILES: C1C(=O)NC2=C(O1)C=CC(=C2)S(=O)(=O)Cl
• Molecular Weight: 247.7
• Reaxy-Rn: 1124509
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1124509&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Alkyl aryl ethers Benzenoids Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Secondary carboxylic acid amides Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Alkyl aryl ether - Oxazinane - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl - Sulfonyl halide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) 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: 247.660 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 246.971 Da
• Monoisotopic Mass: 246.971 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 363.000
• 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