1-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)piperazine - ≥98% , CAS No.792953-97-0

CAS: 792953-97-0 Cat. No.: T1007099 Molecular Weight: 280.390

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C=CC(=C2)S(=O)(=O)N3CCNCC3
• IUPAC Name: 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
• InChIKey: KPTUZGXRJRMKEI-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h5-6,11,15H,1-4,7-10H2
• Molecular Weight: 280.390

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Piperazines Organosulfonamides Sulfonyls Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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: 280.390 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.125 Da
• Monoisotopic Mass: 280.125 Da
• Topological Polar Surface Area: 57.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 398.000
• 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