chempirical

(1S,2R,5S)-(+)-Menthyl (R)-P-toluenesulfinate

C17H26O2SCAS 91796-57-5294.45 g/mol

Open in Covalent MOL file
OSO

Properties

Molecular formula
C17H26O2S
Molar mass
294.45 g/mol
Exact mass
294.1654 Da
logP
4.50Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4
Stereocentres
R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
91796-57-5
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)C2=CC=C(C=C2)C)C(C)C
InChIKey
NQICGNSARVCSGJ-IUINDACWSA-N
InChI
InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3/t14-,16+,17-,20?/m1/s1

Weigh it out

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

Work with (1S,2R,5S)-(+)-Menthyl (R)-P-toluenesulfinate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1S)-2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate1517-82-4Stereoisomer

Similar compounds

Menthyl acetate16409-45-341 % similar Menthyl acetate2623-23-641 % similar (±)-Menthyl acetate89-48-541 % similar (-)-Menthyl chloroformate14602-86-940 % similar (+)-Menthyl chloroformate7635-54-340 % similar (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-338 % similar (-)-Menthoxyacetyl chloride15356-62-438 % similar (-)-Menthyl glyoxylate26315-61-738 % similar

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

Elsewhere

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