(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate - ≥95% , CAS No.134071-44-6

CAS: 134071-44-6 Cat. No.: C190610 Peso molecular: 483.37 Número EC: 603-791-6

GRADE & PURITY ≥95%

Synonyms

134071-44-6|(cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate|2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate|644X337Z6T|((2R,4R)-rel-2-((1H-Imida

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

134071-44-6 | (cis-2-((1H-Imidazol-1-yl)methyl)-2-(2, 4-dichlorophenyl)-1, 3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate | 2-(2, 4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1, 3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate | 644X337Z6T | ((2R, 4R)-rel-2-((1H-Imida

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488196837
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196837
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
• IUPAC Name: [(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• InChIKey: WAXNIYHZFWRPGS-UTKZUKDTSA-N
• INCHI: 1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m1/s1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
• Peso molecular: 483.37
• Reaxy-Rn: 7321557
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7321557&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 Arylsulfonic acids and derivatives Benzenesulfonyl compounds Dichlorobenzenes Ketals Aryl chlorides Organosulfonic acid esters N-substituted imidazoles Sulfonyls Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1,3-dichlorobenzene - Ketal - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - N-substituted imidazole - Organosulfonic acid ester - Meta-dioxolane - Azole - Heteroaromatic compound - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Oxacycle - Azacycle - Acetal - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 483.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 482.047 Da
• Monoisotopic Mass: 482.047 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 700.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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