chempirical

1,3-Propanediol ditosylate

C17H20O6S2CAS 5469-66-9384.46 g/mol

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Sulfonate ester

Properties

Molecular formula
C17H20O6S2
Molar mass
384.46 g/mol
Exact mass
384.0701 Da
Melting point
93–94 °C
logP
2.80Crippen estimate
Polar surface area
86.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
8

Identifiers

CAS number
5469-66-9
SMILES
Cc1ccc(S(=O)(=O)OCCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey
ODVREDGIWSDQFD-UHFFFAOYSA-N
InChI
InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • 1,3-Propanediol, 1,3-bis(4-methylbenzenesulfonate)
  • 1,3-Propanediol, bis(4-methylbenzenesulfonate)
  • 1,3-Propanediol, di-p-toluenesulfonate
  • Propylene glycol 1,3-ditosylate
  • 1,3-Di(tosyloxy)propane
  • 1,3-Bis(tosyloxy)propane
  • 1,3-Bis(4-toluenesulfonyloxy)propane
  • 1,3-Propanediol di-p-tosylate
  • Trimethylenebis(p-toluenesulfonate)
  • 1,3-Bis(toluenesulfonyloxy)propane
  • 1,3-(Di-p-tosyl)propane
  • Propane-1,3-diyl di-p-tosylate
  • NSC 25205
  • 1,3-Propanediyl di-p-toluenesulfonate
  • Propane-1,3-diyl bis(4-methylbenzenesulfonate)
  • 1,3-Propanediyl ditosylate
  • Propan-1,3-diyl ditosylate

Work with 1,3-Propanediol ditosylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethylene glycol ditosylate6315-52-285 % similar Butyl P-toluenesulfonate778-28-981 % similar Triethylene glycol ditosylate19249-03-777 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-477 % similar Propyl 4-methylbenzenesulfonate599-91-774 % similar 2-Methoxyethyl P-toluenesulfonate17178-10-872 % similar 2-Chloroethyl P-toluenesulfonate80-41-172 % similar Ethyl P-toluenesulfonate80-40-068 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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