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Molecule

1,3-Dioxolane-4,5-Dimethanol, 2,2-Dimethyl-, 4,5-Bis(4-Methylbenzenesulfonate), (4S,5S)-

CAS: 37002-45-2 · C21H26O8S2

2D Structure

3D Structure

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Basic Information

CAS Registry Number
37002-45-2
Molecular Formula
C21H26O8S2
Molecular Mass
470.57 g/mol

Identifiers

CAS Registry Number

37002-45-2

SMILES

Cc1ccc(S(=O)(=O)OC[C@@H]2OC(C)(C)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1

InChI Key

KPFDKWNWYAXRNJ-PMACEKPBSA-N

InChI

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

Names and Synonyms

  • 1,3-Dioxolane-4,5-Dimethanol, 2,2-Dimethyl-, 4,5-Bis(4-Methylbenzenesulfonate), (4S,5S)- Systematic Name
  • 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- Synonym
  • 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, bis(4-methylbenzenesulfonate), (4S-trans)- Synonym
  • 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, bis(4-methylbenzenesulfonate), (4S,5S)- Synonym
  • 1,4-Di-O-tosyl-2,3-O-isopropylidene-L-threitol Synonym
  • (2S,3S)-(-)-2,3-O-Isopropylidene-1,4-di-O-tosyl-L-threitol Synonym
  • (S,S)-(-)-1,4-Di-O-tosyl-2,3-O-isopropylidene-L-threitol Synonym
  • (4S-trans)-2,2-Dimethyl-4,5-bis[(4-methylphenylsulfonyloxy)methyl]-1,3-dioxolane Synonym
  • (4S,5S)-2,2-Dimethyl-4,5-bis[(4-toluenesulfonyloxy)methyl]-1,3-dioxolane Synonym
  • (S,S)-(-)-2,3-O-Isopropylidenethreitol 1,4-ditosylate Synonym
  • 4-Methylbenzenesulfonic acid [(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diyl]bis(methylene) ester Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 470.57 g/mol CAS Common Chemistry
470.56500000000017 g/mol RDKit
470.565 g/mol RDKit
470.551 g/mol chempirical lib
Canonical SMILES O=S(=O)(OCC1OC(OC1COS(=O)(=O)C2=CC=C(C=C2)C)(C)C)C3=CC=C(C=C3)C CAS Common Chemistry
InChI 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 CAS Common Chemistry
InChI Key InChIKey=KPFDKWNWYAXRNJ-PMACEKPBSA-N CAS Common Chemistry
Melting Point 90-92 °C CAS Common Chemistry
Name 1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)- CAS Common Chemistry
Heavy Atom Count 31 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 105.20000000000002 Ų RDKit
105.2 Ų RDKit
LogP 2.9343400000000015 RDKit
2.9343 RDKit
Molar Refractivity 112.45860000000005 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4286 RDKit
0.43 chempirical lib
Exact Mass 470.10690979199995 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 470.57 g/mol. Edit any field — others recompute live.

Related

Related molecules

Other compounds with formula C21H26O8S2.

1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4R,5R)- CAS 51064-65-4

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