2,3,4,5,6-Pentafluorophenyl 2-methyl-5-nitrobenzenesulfonate - ≥97% , CAS No.885950-60-7

CAS: 885950-60-7 Cat. No.: P982949 Molecular Weight: 383.25 PubChem CID: 2782919

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-methyl-5-nitrobenzenesulfonate
• InChIKey: MWHLLCYCKBGXIQ-UHFFFAOYSA-N
• INCHI: 1S/C13H6F5NO5S/c1-5-2-3-6(19(20)21)4-7(5)25(22,23)24-13-11(17)9(15)8(14)10(16)12(13)18/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)OC2=C(C(=C(C(=C2F)F)F)F)F
• PubChem CID: 2782919
• Molecular Weight: 383.25

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: Arylsulfonic acids and derivatives Benzenesulfonyl compounds Nitrotoluenes Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fluorobenzenes Organosulfonic acid esters Aryl fluorides Sulfonyls Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - Nitrobenzene - Nitrotoluene - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Phenoxy compound - Nitroaromatic compound - Toluene - Halobenzene - Fluorobenzene - Aryl halide - Organosulfonic acid ester - Aryl fluoride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic 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: 383.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 382.989 Da
• Monoisotopic Mass: 382.989 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 581.000
• 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