[trans-4-(Boc-amino)cyclohexyl]methyl Methanesulfonate - ≥98% , CAS No.683269-95-6

CAS: 683269-95-6 Cat. No.: T1042278 Peso molecular: 307.41 PubChem CID: 23447516

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1CCC(CC1)COS(=O)(=O)C
• IUPAC Name: [4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
• InChIKey: JRZCCUKNNXDEIG-UHFFFAOYSA-N
• INCHI: 1S/C13H25NO5S/c1-13(2,3)19-12(15)14-11-7-5-10(6-8-11)9-18-20(4,16)17/h10-11H,5-9H2,1-4H3,(H,14,15)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1CCC(CC1)COS(=O)(=O)C
• PubChem CID: 23447516
• Peso molecular: 307.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acid esters
• Alternative Parents: Sulfonic acid esters Sulfonyls Methanesulfonates Carbamate esters Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Organosulfonic acid ester - Sulfonic acid ester - Carbamic acid ester - Sulfonyl - Methanesulfonate - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H).
• 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

Propiedades químicas y físicas

• Peso molecular: 307.410 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 307.145 Da
• Monoisotopic Mass: 307.145 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 413.000
• 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