3-(N-Boc-amino)-1-propanesulfonic acid - ≥95% , CAS No.918825-10-2

CAS: 918825-10-2 Cat. No.: N1036559 Peso molecular: 239.29 PubChem CID: 11817283

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCCCS(=O)(=O)O
• IUPAC Name: 3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfonic acid
• InChIKey: XUOPCLRTJSMNFU-UHFFFAOYSA-N
• INCHI: 1S/C8H17NO5S/c1-8(2,3)14-7(10)9-5-4-6-15(11,12)13/h4-6H2,1-3H3,(H,9,10)(H,11,12,13)
• Isómeros SMILES: CC(C)(C)OC(=O)NCCCS(=O)(=O)O
• PubChem CID: 11817283
• Peso molecular: 239.29

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 acids
• Alternative Parents: Sulfonyls Carbamate esters Alkanesulfonic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Carbamic acid ester - Sulfonyl - Organosulfonic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• 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: 239.290 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 239.083 Da
• Monoisotopic Mass: 239.083 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 298.000
• 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