chempirical

2-Thiopheneethanol p-toluenesulfonate

C13H14O3S2CAS 40412-06-4282.37 g/mol

Open in Covalent MOL file
SOOOS
Sulfonate ester

Properties

Molecular formula
C13H14O3S2
Molar mass
282.37 g/mol
Exact mass
282.0384 Da
logP
3.00Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
40412-06-4
SMILES
Cc1ccc(S(=O)(=O)OCCc2cccs2)cc1
InChIKey
HLPRKWVEMYDPAU-UHFFFAOYSA-N
InChI
InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3

Weigh it out

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

Names and synonyms

9 names
  • 2-Thiopheneethanol, 2-(4-methylbenzenesulfonate)
  • 2-Thiopheneethanol, 4-methylbenzenesulfonate
  • 2-(2-Thienyl)ethyl toluene-p-sulfonate
  • 2-(2-Thienyl)ethyl tosylate
  • 2-(2-Thiophene)ethanol tosylate
  • 2-Thiopheneethanol tosylate
  • 2-(Thien-2-yl)ethyl 4-methylbenzenesulfonate
  • 2-Thienylethyl p-toluenesulfonate
  • 2-Thiophen-2-ylethyl 4-methylbenzenesulfonate

Work with 2-Thiopheneethanol p-toluenesulfonate

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 ditosylate6315-52-262 % similar 1,3-Propanediol ditosylate5469-66-959 % similar Triethylene glycol ditosylate19249-03-757 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-457 % similar Propyl 4-methylbenzenesulfonate599-91-756 % similar Ethyl P-toluenesulfonate80-40-055 % similar 2-Methoxyethyl P-toluenesulfonate17178-10-855 % similar 2-Chloroethyl P-toluenesulfonate80-41-155 % similar

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

Elsewhere

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