Oxiran-2-ylmethyl 4-methylbenzenesulfonate - ≥97% , CAS No.6746-81-2

CAS: 6746-81-2 Cat. No.: O589847 Peso molecular: 228.26

GRADE & PURITY ≥97%

Synonyms

SCHEMBL439063 | (S)-2,3-EPOXY-1-PROPYL P-TOLUENESULFONATE | SY017230 | GLYCIDYL TOSYLATE OXIRAN-2-YLMETHYL-4-METHYLBENZENESULFONATE | 2,3-EPOXY-1-PROPYL P-TOLUENESULFONATE | 7-chloro-5-phenyl-4,5-dihydro-1H-benzo[e][1,4]diazepin-2(3H)-one | (oxiran-2-yl)m

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL439063 | (S)-2, 3-EPOXY-1-PROPYL P-TOLUENESULFONATE | SY017230 | GLYCIDYL TOSYLATE OXIRAN-2-YLMETHYL-4-METHYLBENZENESULFONATE | 2, 3-EPOXY-1-PROPYL P-TOLUENESULFONATE | 7-chloro-5-phenyl-4, 5-dihydro-1H-benzo[e][1, 4]diazepin-2(3H)-one | (oxiran-2-yl)m

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OCC2CO2
• IUPAC Name: oxiran-2-ylmethyl 4-methylbenzenesulfonate
• InChIKey: NOQXXYIGRPAZJC-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC2CO2
• Peso molecular: 228.26
• Reaxy-Rn: 204604
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=204604&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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 Organosulfonic acid esters Sulfonyls Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 228.270 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.046 Da
• Monoisotopic Mass: 228.046 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 298.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1