(-)-1,4-Di-O-tosyl-2,3-O-isopropylidene-L-threitol - ≥98%(HPLC) , CAS No.37002-45-2

CAS: 37002-45-2 Cat. No.: D155498 Molecular Weight: 470.55 Beilstein Registry Number: 99610 EC Number: 253-306-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

EINECS 253-306-3 | [(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene) bis(4-methylbenzenesulfonate) | CBDivE_001560 | D1623 | ((4S,5S)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate) | [(4S,5S)-2,2-dimethyl-5-{[(4

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EINECS 253-306-3 | [(4S, 5S)-2, 2-dimethyl-1, 3-dioxolane-4, 5-diyl]bis(methylene) bis(4-methylbenzenesulfonate) | CBDivE_001560 | D1623 | ((4S, 5S)-2, 2-Dimethyl-1, 3-dioxolane-4, 5-diyl)bis(methylene) bis(4-methylbenzenesulfonate) | [(4S, 5S)-2, 2-dimethyl-5-{[(4

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504756367
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756367
• 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: [(4S,5S)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• InChIKey: KPFDKWNWYAXRNJ-PMACEKPBSA-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-/m0/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: 99610
• 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

• Specific Rotation[α]: -23° (C=8.8,CH3CN)
• Melt Point(°C): 90.0-94.0℃
• 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