4,5-Diazafluorene-9-one O-(p-Toluenesulfonyl)oxime - ≥98% , CAS No.1655490-79-1

CAS: 1655490-79-1 Cat. No.: D154983 Molecular Weight: 351.38 EC Number: 811-011-2

GRADE & PURITY ≥98%

Synonyms

1655490-79-1 | YSWG816 | D4636 | MFCD28976163 | D90310 | 4,5-Diazafluorene-9-oneO-(p-Toluenesulfonyl)oxime | 4,5-Diazafluorene-9-one O-Tosyloxime | (3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylideneamino) 4-methylbenzenesulfonate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1655490-79-1 | YSWG816 | D4636 | MFCD28976163 | D90310 | 4, 5-Diazafluorene-9-oneO-(p-Toluenesulfonyl)oxime | 4, 5-Diazafluorene-9-one O-Tosyloxime | (3, 13-diazatricyclo[7.4.0.02, 7]trideca-1(9), 2(7), 3, 5, 10, 12-hexaen-8-ylideneamino) 4-methylbenzenesulfonate

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)ON=C2C3=C(C4=C2C=CC=N4)N=CC=C3
• IUPAC Name: (3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylideneamino) 4-methylbenzenesulfonate
• InChIKey: UWCROCJSYGJGEJ-UHFFFAOYSA-N
• INCHI: 1S/C18H13N3O3S/c1-12-6-8-13(9-7-12)25(22,23)24-21-16-14-4-2-10-19-17(14)18-15(16)5-3-11-20-18/h2-11H,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)ON=C2C3=C(C4=C2C=CC=N4)N=CC=C3
• Molecular Weight: 351.38
• Reaxy-Rn: 38044571
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38044571&ln=

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: p-Methylbenzenesulfonates
• Alternative Parents: Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Pyridines and derivatives Sulfonyls Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Pyridine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
• 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

• Sensitivity: Light Sensitive,Air Sensitive
• Molecular Weight: 351.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 351.068 Da
• Monoisotopic Mass: 351.068 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 584.000
• 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