1-(4-Chloro-2,5-dimethoxyphenyl)sulfonyl-2-methylimidazole , CAS No.312526-18-4

CAS: 312526-18-4 Cat. No.: C958814 Molecular Weight: 316.760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=NC=CN1S(=O)(=O)C2=C(C=C(C(=C2)OC)Cl)OC
• IUPAC Name: 1-(4-chloro-2,5-dimethoxyphenyl)sulfonyl-2-methylimidazole
• InChIKey: ILFYEMHWGRCKBX-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClN2O4S/c1-8-14-4-5-15(8)20(16,17)12-7-10(18-2)9(13)6-11(12)19-3/h4-7H,1-3H3
• Molecular Weight: 316.760

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides N-substituted imidazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - Benzenesulfonamide - P-dimethoxybenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - N-substituted imidazole - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazole - Sulfonyl - Azole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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: 316.760 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 316.028 Da
• Monoisotopic Mass: 316.028 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 428.000
• 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