(R,R)-1,2-Bis(methanesulfonyloxymethyl)cyclohexane

C10H20O6S2CAS 186204-35-3300.38 g/mol

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Sulfonate ester

Properties

Molecular formula
C10H20O6S2
Molar mass
300.38 g/mol
Exact mass
300.0701 Da
logP
0.75Crippen estimate
Polar surface area
86.7 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6
Stereocentres
R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
186204-35-3
SMILES
CS(=O)(=O)OC[C@@H]1CCCC[C@H]1COS(=O)(=O)C
InChIKey
JIHKCHWEXXZTOU-UWVGGRQHSA-N
InChI
InChI=1S/C10H20O6S2/c1-17(11,12)15-7-9-5-3-4-6-10(9)8-16-18(2,13)14/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.10 (d, J = 7.0 Hz, 4H), 2.95 (s, 6H), 1.93 (quint, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 4H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 72.4, 44.4, 33.2, 32.4, 25.9.
[M + H]+
[M + H]+ Calcd for C10H21O6S2 301.0774
[M + Na]+
[M + Na]+ Calcd for C10H20NaO6S2 323.0594
[M − H]−
[M − H]− Calcd for C10H19O6S2 299.0629
Elemental analysis
Anal. Calcd for C10H20O6S2: C, 39.99; H, 6.71; S, 21.35.

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Names and synonyms

1 name
  • 1,2-Bis(methanesulfonyloxymethyl)cyclohexane, (1R,2R)-

Work with (R,R)-1,2-Bis(methanesulfonyloxymethyl)cyclohexane

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

Busulfan55-98-150 % similar Butyl methanesulfonate1912-32-948 % similar Ethyl methanesulfonate62-50-044 % similar 2,2,2-Trifluoroethyl methanesulfonate25236-64-039 % similar Tetrahydro-2H-pyran-4-yl methanesulfonate134419-59-338 % similar Methanesulfonic anhydride7143-01-336 % similar Isopropyl methanesulfonate926-06-734 % similar Methyl methanesulfonate66-27-333 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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