1-((Methylsulfinyl)methyl)-3-nitrobenzene - ≥95% , CAS No.1414944-11-8

CAS: 1414944-11-8 Cat. No.: M1289543 Molecular Weight: 199.22 PubChem CID: 89262547

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CS(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
• IUPAC Name: 1-(methylsulfinylmethyl)-3-nitrobenzene
• InChIKey: UWKGKAZBUKEURD-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3S/c1-13(12)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3
• Isomeric SMILES: CS(=O)CC1=CC(=CC=C1)[N+](=O)[O-]
• PubChem CID: 89262547
• Molecular Weight: 199.22

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl sulfoxides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alkyl sulfoxides
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Sulfoxides Sulfinyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alkyl sulfoxide - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Sulfoxide - Organic nitro compound - Organic oxoazanium - Sulfinyl compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alkyl sulfoxides. These are organosulfur compounds that contain a sulfoxide group substituted by a benzyl group, and an alkyl group. They have the general structure RS(=O)R' ( R=benzyl, R'=alkyl).
• 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: 199.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.03 Da
• Monoisotopic Mass: 199.03 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1