Nitromethyl phenyl sulfone - ≥99% , CAS No.21272-85-5

CAS: 21272-85-5 Cat. No.: N168562 Molecular Weight: 201.2 Beilstein Registry Number: 1876500

GRADE & PURITY ≥99%

Synonyms

Nitromethyl phenyl sulfone, >=99.0% (T) | BENZENE, ((NITROMETHYL)SULPHONYL)- | nitromethanesulfonylbenzene | Nitromethyl phenyl sulfone | phenylsulfonylnitromethane | FT-0693761 | (Nitromethylsulfonyl)benzene | [(nitromethyl)sulfonyl]benzene | E84430 | J-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Nitromethyl phenyl sulfone, >=99.0% (T) | BENZENE, ((NITROMETHYL)SULPHONYL)- | nitromethanesulfonylbenzene | Nitromethyl phenyl sulfone | phenylsulfonylnitromethane | FT-0693761 | (Nitromethylsulfonyl)benzene | [(nitromethyl)sulfonyl]benzene | E84430 | J-

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488186526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186526
• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)C[N+](=O)[O-]
• IUPAC Name: nitromethylsulfonylbenzene
• InChIKey: ADKLJTCVZHUANG-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)C[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 201.2
• Beilstein: 1876500
• Reaxy-Rn: 1876502
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876502&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonyl compounds
• Alternative Parents: Sulfones C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl group - Sulfone - Sulfonyl - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 78-80 °C
• Molecular Weight: 201.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 201.01 Da
• Monoisotopic Mass: 201.01 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 268.000
• 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