(S)-Glycidyl 4-Nitrobenzenesulfonate - ≥98% , CAS No.118712-60-0

CAS: 118712-60-0 Cat. No.: S161232 Molecular Weight: 259.23 EC Number: 801-636-9

GRADE & PURITY ≥98%

Synonyms

(S)-(+)-Glycidyl-4-nitro benzenesulfonate | AC-18293 | (S)-Glycidyl 4-Nitrobenzenesulfonate | (S)-(+)-Glycidyl-4-nitrobenzenesulfonate | 4-Nitrobenzenesulfonic Acid (S)-Glycidyl Ester | (S)-Glycidyl-4-nosylate | (S)-oxiran-2-ylmethyl 4-nitrobenzenesulfona

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(S)-(+)-Glycidyl-4-nitro benzenesulfonate | AC-18293 | (S)-Glycidyl 4-Nitrobenzenesulfonate | (S)-(+)-Glycidyl-4-nitrobenzenesulfonate | 4-Nitrobenzenesulfonic Acid (S)-Glycidyl Ester | (S)-Glycidyl-4-nosylate | (S)-oxiran-2-ylmethyl 4-nitrobenzenesulfona

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: [(2S)-oxiran-2-yl]methyl 4-nitrobenzenesulfonate
• InChIKey: CXYDYDCHYJXOEY-QMMMGPOBSA-N
• INCHI: 1S/C9H9NO6S/c11-10(12)7-1-3-9(4-2-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m0/s1
• Isomeric SMILES: C1[C@H](O1)COS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• Molecular Weight: 259.23
• Reaxy-Rn: 13197862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13197862&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: p-Nitrobenzenesulfonates
• Alternative Parents: p-Bromobenzenesulfonates Benzenesulfonate esters Arylsulfonic acids and derivatives Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonic acid esters Sulfonyls Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkyl ethers Epoxides Organic oxoazanium compounds Hydrocarbon derivatives Organic salts Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-nitrobenzenesulfonate - Benzenesulfonate ester - P-bromobenzenesulfonate - Arylsulfonic acid or derivatives - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Dialkyl ether - Oxirane - Ether - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-nitrobenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a nitro group at the para- position.
• 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

• Solubility: Slightly soluble in Chloroform
• Specific Rotation[α]: 31° (C=1,CHCl3)
• Melt Point(°C): 85 °C
• Molecular Weight: 259.240 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 259.015 Da
• Monoisotopic Mass: 259.015 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 375.000
• 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