N,N-Bis(2-hydroxyethyl)-p-toluenesulfonamide - ≥97% , CAS No.7146-67-0

CAS: 7146-67-0 Cat. No.: N158880 Molecular Weight: 259.32 Beilstein Registry Number: 11(4)381

GRADE & PURITY ≥97%

Synonyms

5-Bromo-1,3-xylene | Benzenesulfonamide,N,N-bis(2-hydroxyethyl)-4-methyl- | N,N-Bis(2-hydroxyethyl)-p-toluenesulphonamide | (Chloromethyl)dimethyl-pentylsilane | BCP23686 | SR-01000076268-1 | Benzenesulfonamide, N,N-bis(2-hydroxyethyl)-4-methyl- | C-Acety

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-Bromo-1, 3-xylene | Benzenesulfonamide, N, N-bis(2-hydroxyethyl)-4-methyl- | N, N-Bis(2-hydroxyethyl)-p-toluenesulphonamide | (Chloromethyl)dimethyl-pentylsilane | BCP23686 | SR-01000076268-1 | Benzenesulfonamide, N, N-bis(2-hydroxyethyl)-4-methyl- | C-Acety

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CCO
• IUPAC Name: N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
• InChIKey: NHFJDXPINIIUQG-UHFFFAOYSA-N
• INCHI: 1S/C11H17NO4S/c1-10-2-4-11(5-3-10)17(15,16)12(6-8-13)7-9-14/h2-5,13-14H,6-9H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CCO)CCO
• Molecular Weight: 259.32
• Beilstein: 11(4)381
• Reaxy-Rn: 2860601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2860601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides
            • Level7 N,N-disubstituted p-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds - P-toluenesulfonamides
• Direct Parent: N,N-disubstituted p-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-disubstituted p-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Alkanolamine - Alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-disubstituted p-toluenesulfonamides. These are p-toluenesulfonamide derivatives in which the sulfonamide moiety is N,N-disubstituted.
• 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

• Melt Point(°C): 100 °C
• Molecular Weight: 259.320 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 259.088 Da
• Monoisotopic Mass: 259.088 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 17
• 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