(+)-1,4-Di-O-tosyl-2,3-O-isopropylidene-D-threitol - ≥95%(HPLC) , CAS No.51064-65-4

CAS: 51064-65-4 Cat. No.: D155512 Molecular Weight: 470.55 Beilstein Registry Number: 99611

GRADE & PURITY ≥95%(HPLC)

Synonyms

(+)-2,3-O-Isopropylidene-1,4-di-O-tosyl-D-threitol | DTXSID80199067 | [(4R,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate | W-202921 | AS-74341 | [(4R,5R)-2,2-dimethyl-5-{[(4-methylbenzenesulfonyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(+)-2, 3-O-Isopropylidene-1, 4-di-O-tosyl-D-threitol | DTXSID80199067 | [(4R, 5R)-2, 2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1, 3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate | W-202921 | AS-74341 | [(4R, 5R)-2, 2-dimethyl-5-{[(4-methylbenzenesulfonyl)

Specifications & Purity

≥95%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(HPLC)

Names and Identifiers

• Pubchem Sid: 488187054
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCC2C(OC(O2)(C)C)COS(=O)(=O)C3=CC=C(C=C3)C
• IUPAC Name: [(4R,5R)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• InChIKey: KPFDKWNWYAXRNJ-WOJBJXKFSA-N
• INCHI: 1S/C21H26O8S2/c1-15-5-9-17(10-6-15)30(22,23)26-13-19-20(29-21(3,4)28-19)14-27-31(24,25)18-11-7-16(2)8-12-18/h5-12,19-20H,13-14H2,1-4H3/t19-,20-/m1/s1
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H](OC(O2)(C)C)COS(=O)(=O)C3=CC=C(C=C3)C
• WGK Germany: 3
• Molecular Weight: 470.55
• Beilstein: 99611
• Reaxy-Rn: 4726913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4726913&ln=

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: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Ketals Organosulfonic acid esters Sulfonyls 1,3-dioxolanes Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Ketal - Toluene - Organosulfonic acid ester - Meta-dioxolane - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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

• Melt Point(°C): 89-91 °C
• Molecular Weight: 470.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 470.107 Da
• Monoisotopic Mass: 470.107 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 714.000
• 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