chempirical

2-[4-[1-(4,4-Dimethyl-5H-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate

C23H29NO4SCAS 202189-76-2415.55 g/mol

Open in Covalent MOL file
SOOONO
Sulfonate ester

Properties

Molecular formula
C23H29NO4S
Molar mass
415.55 g/mol
Exact mass
415.1817 Da
logP
4.43Crippen estimate
Polar surface area
65.0 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
7

Identifiers

CAS number
202189-76-2
SMILES
Cc1ccc(S(=O)(=O)OCCc2ccc(C(C)(C)C3=NC(C)(C)CO3)cc2)cc1
InChIKey
BGUOPDZOVDIWLE-UHFFFAOYSA-N
InChI
InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3

Weigh it out

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

Names and synonyms

2 names
  • Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate)
  • Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 4-methylbenzenesulfonate (ester)

Work with 2-[4-[1-(4,4-Dimethyl-5H-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate

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

4-[1-(4,5-Dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]benzeneethanol361382-26-555 % similar Triethylene glycol ditosylate19249-03-746 % similar 2,2′-Oxybis(ethyl tosylate)7460-82-446 % similar Ethylene glycol ditosylate6315-52-246 % similar 2-(3-Methyl-3H-diazirin-3-yl)ethyl 4-methylbenzene-1-sulfonate25055-84-946 % similar 1,3-Propanediol ditosylate5469-66-944 % similar Propyl 4-methylbenzenesulfonate599-91-743 % similar 2-Methoxyethyl P-toluenesulfonate17178-10-842 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook