Dimethane sulfonate , CAS No.56967-08-9

CAS: 56967-08-9 Cat. No.: D976913 Molecular Weight: 379.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)C=O
• IUPAC Name: 2-[4-formyl-3-methyl-N-(2-methylsulfonyloxyethyl)anilino]ethyl methanesulfonate
• InChIKey: CQVKMVQRSNNAGO-UHFFFAOYSA-N
• INCHI: 1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
• Molecular Weight: 379.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Dialkylarylamines Benzaldehydes Aniline and substituted anilines Aminotoluenes Sulfonic acid esters Organosulfonic acid esters Sulfonyls Methanesulfonates Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Toluene - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary amine - Organopnictogen compound - Amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 379.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 379.076 Da
• Monoisotopic Mass: 379.076 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 554.000
• 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