tert-butyl N-[(1-formylcyclopropyl)sulfonyl]carbamate - ≥95% , CAS No.1108658-38-3

CAS: 1108658-38-3 Cat. No.: T931783 Molecular Weight: 249.28 EC Number: 155-301-0 PubChem CID: 57816679

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NS(=O)(=O)C1(CC1)C=O
• IUPAC Name: tert-butyl N-(1-formylcyclopropyl)sulfonylcarbamate
• InChIKey: SHRAAPJUZKMNEU-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO5S/c1-8(2,3)15-7(12)10-16(13,14)9(6-11)4-5-9/h6H,4-5H2,1-3H3,(H,10,12)
• Isomeric SMILES: CC(C)(C)OC(=O)NS(=O)(=O)C1(CC1)C=O
• PubChem CID: 57816679
• Molecular Weight: 249.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids and derivatives
• Alternative Parents: Aminosulfonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids and derivatives. These are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
• 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: 249.290 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 249.067 Da
• Monoisotopic Mass: 249.067 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 397.000
• 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