(S)-Glycidyl 3-Nitrobenzenesulfonate - ≥98% , CAS No.115314-14-2

CAS: 115314-14-2 Cat. No.: G123065 Molecular Weight: 259.23 EC Number: 621-475-6

GRADE & PURITY ≥98%

Synonyms

AS-33338 | Butyl propenoate | (S)-Glycidyl 3-nitrobenzenesulfonate | Tox21_302679 | [(2S)-oxiran-2-yl]methyl 3-nitrobenzene-1-sulfonate | Adipic Acid Di(2-butoxyethyl) Ester | STL556169 | (2S)-(+)-glycidyl 3-nitrobenzene sulfonate | (S)-GLYCIDYL-3-NITROBE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-33338 | Butyl propenoate | (S)-Glycidyl 3-nitrobenzenesulfonate | Tox21_302679 | [(2S)-oxiran-2-yl]methyl 3-nitrobenzene-1-sulfonate | Adipic Acid Di(2-butoxyethyl) Ester | STL556169 | (2S)-(+)-glycidyl 3-nitrobenzene sulfonate | (S)-GLYCIDYL-3-NITROBE

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(O1)COS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-]
• IUPAC Name: [(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
• InChIKey: AIHIHVZYAAMDPM-QMMMGPOBSA-N
• INCHI: 1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)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=CC(=C2)[N+](=O)[O-]
• RTECS: DB7192010
• Molecular Weight: 259.23
• Reaxy-Rn: 4845174
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4845174&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: Nitrobenzenes Benzenesulfonyl compounds Arylsulfonic acids and derivatives Nitroaromatic compounds Organosulfonic acid esters Sulfonyls Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Epoxides Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - 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 - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - 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

• Solubility: Solubility in Toluene almost transparency
• Sensitivity: Moisture Sensitive
• Specific Rotation[α]: +21.0 ～ +25.0° (C=1, CHCl3)
• Melt Point(°C): 63-66°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: 383.000
• 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