3-Methoxy-4-nitrobenzene-1-sulfonamide - ≥95% , CAS No.22117-82-4

CAS: 22117-82-4 Cat. No.: M944737 Molecular Weight: 232.220

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)S(=O)(=O)N)[N+](=O)[O-]
• IUPAC Name: 3-methoxy-4-nitrobenzenesulfonamide
• InChIKey: ITLDNUYYVVFHER-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O5S/c1-14-7-4-5(15(8,12)13)2-3-6(7)9(10)11/h2-4H,1H3,(H2,8,12,13)
• Molecular Weight: 232.220

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Benzenesulfonamide - Methoxyaniline - Benzenesulfonyl group - Anisole - Phenoxy compound - Nitroaromatic compound - Methoxybenzene - Phenol ether - Alkyl aryl ether - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 232.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 232.015 Da
• Monoisotopic Mass: 232.015 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 330.000
• 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