(S)-(+)-5-(Hydroxymethyl)-2-pyrrolidinone p-toluenesulfonate - ≥95% , CAS No.51693-17-5

CAS: 51693-17-5 Cat. No.: I170736 Molecular Weight: 269.32 EC Number: 626-809-4

GRADE & PURITY ≥95%

Synonyms

[(2S)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate | BCA69317 | (S)-toluene4-sulfonic acid 5-oxo-pyrrolidin-2-ylmethyl ester | 2-Pyrrolidinone, 5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (5S)- | toluene-4-sulfonic acid (S)-5-oxo-pyrrolidin-2-y

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

[(2S)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzene-1-sulfonate | BCA69317 | (S)-toluene4-sulfonic acid 5-oxo-pyrrolidin-2-ylmethyl ester | 2-Pyrrolidinone, 5-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, (5S)- | toluene-4-sulfonic acid (S)-5-oxo-pyrrolidin-2-y

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504761059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761059
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2CCC(=O)N2
• IUPAC Name: [(2S)-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
• InChIKey: AMZNHHZJURKRFX-JTQLQIEISA-N
• INCHI: 1S/C12H15NO4S/c1-9-2-5-11(6-3-9)18(15,16)17-8-10-4-7-12(14)13-10/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14)/t10-/m0/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CCC(=O)N2
• WGK Germany: 3
• Molecular Weight: 269.32
• Reaxy-Rn: 270386
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=270386&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Pyrrolidine-2-ones Organosulfonic acid esters Sulfonyls Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Pyrrolidone - 2-pyrrolidone - Organosulfonic acid ester - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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): 124-128 °C
• Molecular Weight: 269.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 393.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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