2-(4-(Mesitylsulfonyl)piperazin-1-yl)ethanol - ≥98% , CAS No.331845-77-3

CAS: 331845-77-3 Cat. No.: M1018208 Peso molecular: 312.400

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: CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CCN(CC2)CCO)C
• IUPAC Name: 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanol
• InChIKey: WQDXSPXPVSPLCB-UHFFFAOYSA-N
• INCHI: 1S/C15H24N2O3S/c1-12-10-13(2)15(14(3)11-12)21(19,20)17-6-4-16(5-7-17)8-9-18/h10-11,18H,4-9H2,1-3H3
• Peso molecular: 312.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds N-alkylpiperazines Organosulfonamides Sulfonyls Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - N-alkylpiperazine - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Alkanolamine - Azacycle - Organoheterocyclic compound - Organic oxide - Primary alcohol - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 312.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 312.151 Da
• Monoisotopic Mass: 312.151 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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