2-(2-(2-(2-(Nitrooxy)ethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate , CAS No.1973503-48-8

CAS: 1973503-48-8 Cat. No.: N937837 Molecular Weight: 393.4 PubChem CID: 121596118

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCO[N+](=O)[O-]
• IUPAC Name: 2-[2-[2-(2-nitrooxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• InChIKey: ASDJZXSKXRNBTO-UHFFFAOYSA-N
• INCHI: 1S/C15H23NO9S/c1-14-2-4-15(5-3-14)26(19,20)25-13-11-23-9-7-21-6-8-22-10-12-24-16(17)18/h2-5H,6-13H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCO[N+](=O)[O-]
• PubChem CID: 121596118
• Molecular Weight: 393.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Arylsulfonic acids and derivatives Sulfonic acid esters Organosulfonic acid esters Sulfonyls Alkyl nitrates Organic nitro compounds Organic nitric acids and derivatives Dialkyl ethers Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Alkyl nitrate - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrate - Organic nitro compound - Organic nitric acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic hyponitrite - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: 393.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 14
• Exact Mass: 393.109 Da
• Monoisotopic Mass: 393.109 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 466.000
• 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