((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate - ≥98%, mixture of α+β isomers , CAS No.122111-11-9

CAS: 122111-11-9 Cat. No.: R190178 Molecular Weight: 456.41 EC Number: 685-280-8

GRADE & PURITY ≥98%, mixture of α+β isomers

Synonyms

AKOS015900607 | AMY22050 | A804846 | 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate | DS-13415 | MFCD09842850 | ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate | 2-Deoxy-2,2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS015900607 | AMY22050 | A804846 | 2-deoxy-2, 2-difluoro-d-erythro-pentofuranose-3, 5-dibenzoate-1-methanesulfonate | DS-13415 | MFCD09842850 | ((2R, 3R)-3-(Benzoyloxy)-4, 4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate | 2-Deoxy-2, 2-

Specifications & Purity

≥98%, mixture of α+β isomers

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765778
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765778
• Canonical Smiles: CS(=O)(=O)OC1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F
• IUPAC Name: [(2R,3R)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl benzoate
• InChIKey: LIAQHZDWFACWFK-QNRNLVPOSA-N
• INCHI: 1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1
• Isomeric SMILES: CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F
• Molecular Weight: 456.41
• Reaxy-Rn: 52056793
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52056793&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Sulfonic acid esters Organosulfonic acid esters Monosaccharides Sulfonyls Oxolanes Methanesulfonates Carboxylic acid esters Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Monosaccharide - Organosulfonic acid ester - Sulfonic acid ester - Methanesulfonate - Oxolane - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic 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: Chloroform, Methanol
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 588.4°C at 760 mmHg
• Melt Point(°C): 66-74°C
• Molecular Weight: 456.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 456.069 Da
• Monoisotopic Mass: 456.069 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 739.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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