[(3S，5R)-5-(2，4-difluorophenyl)-5-(1，2，4-triazol-1-ylmethyl)tetra hydrofuran-3-yl]methyl 4-chlorobenzenesulfonate - ≥99% , CAS No.175712-02-4

CAS: 175712-02-4 Cat. No.: T770210 Molecular Weight: 469.9 EC Number: 605-760-2 PubChem CID: 46223299

GRADE & PURITY ≥99%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl
• IUPAC Name: [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methyl 4-chlorobenzenesulfonate
• InChIKey: WUPORSBDFSRGHD-XOBRGWDASA-N
• INCHI: 1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1
• Isomeric SMILES: C1[C@@H](CO[C@@]1(CN2C=NC=N2)C3=C(C=C(C=C3)F)F)COS(=O)(=O)C4=CC=C(C=C4)Cl
• PubChem CID: 46223299
• Molecular Weight: 469.9

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

• Molecular Weight: 469.900 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 469.067 Da
• Monoisotopic Mass: 469.067 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 707.000
• 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