Sulfoxide , CAS No.120-62-7

CAS: 120-62-7 Cat. No.: S1055142 Molecular Weight: 324.500 EC Number: EINECS204-412-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2
• IUPAC Name: 5-(2-octylsulfinylpropyl)-1,3-benzodioxole
• InChIKey: ATTZFSUZZUNHBP-UHFFFAOYSA-N
• INCHI: 1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3
• Molecular Weight: 324.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Benzenoids Sulfoxides Sulfinyl compounds Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Sulfoxide - Oxacycle - Sulfinyl compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• External Descriptors: Synergists

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: 324.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 324.176 Da
• Monoisotopic Mass: 324.176 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Junjie Chen, Xiaomei Xing, Sisi Wen, Mengyuan Li, Di Liu, Wenji Jiang, Xinyi Shao, Ruikai Qi, Yumei Yang, Ming Mu, Zheng-jie Chen, Bing Zhao, Wei Song.  (2025)  Tailoring key intermediates and interfacial water at Ag92Ru8 aerogel toward sustainable ammonia synthesis from nitrate.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.167002]