(3S,5R)-5-(2,4-Difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-ylmethyl p-Toluenesulfonate - ≥98% , CAS No.149809-43-8

CAS: 149809-43-8 Cat. No.: S419424 Peso molecular: 449.47 PubChem CID: 10895629

GRADE & PURITY ≥98%

Synonyms

methyl-2-(3,5-dihydroxyphenyl)acetate | AKOS025402355 | SCHEMBL891527 | ((3S,5R)-5-((1H-1,2,4-triazol-1-yl)Methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)Methyl 4-Methylbenzenesulfonate | ((3S,5R)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluoropheny

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

methyl-2-(3, 5-dihydroxyphenyl)acetate | AKOS025402355 | SCHEMBL891527 | ((3S, 5R)-5-((1H-1, 2, 4-triazol-1-yl)Methyl)-5-(2, 4-difluorophenyl)tetrahydrofuran-3-yl)Methyl 4-Methylbenzenesulfonate | ((3S, 5R)-5-((1H-1, 2, 4-triazol-1-yl)methyl)-5-(2, 4-difluoropheny

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
• IUPAC Name: [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-methylbenzenesulfonate
• InChIKey: DFWVLCJRFGIRAK-KKSFZXQISA-N
• INCHI: 1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2C[C@](OC2)(CN3C=NC=N3)C4=C(C=C(C=C4)F)F
• PubChem CID: 10895629
• Peso molecular: 449.47

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 Fluorobenzenes Aryl fluorides Organosulfonic acid esters Triazoles Sulfonyls Oxolanes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organofluorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Toluene - Aryl fluoride - Aryl halide - Organosulfonic acid ester - Azole - Heteroaromatic compound - Oxolane - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - 1,2,4-triazole - Oxacycle - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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

• Sensibilidad: Sensitive to air, heat
• Rotación específica [α]: -41.0 to -44.0°
• Punto de fusión (°C): 105-109℃
• Peso molecular: 449.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 449.122 Da
• Monoisotopic Mass: 449.122 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 701.000
• 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