[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate

C8H13F3O3S — CID 59063118

IUPAC[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
SMILESC[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyAIIYKLIXHOBEMP-RQJHMYQMSA-N
MW246.25 g/mol
LogP2.43
Rot. Bonds2

About [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate

[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate (PubChem CID 59063118) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
PubChem CID59063118
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate
SMILESC[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyAIIYKLIXHOBEMP-RQJHMYQMSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Cyclohexylmethyl trifluoromethanesulfonate
CID 10999332
(3,3-Difluorocyclohexyl)methyl methanesulfonate
CID 112756380
Menthol triflate
CID 13119134
(4,4-Difluorocyclohexyl)methyl methanesulfonate
CID 10868050
(2-Methoxycyclohexyl)methyl trifluoromethanesulfonate
CID 54489887
(4-Methylcyclohexyl) trifluoromethanesulfonate
CID 58319490
(4,4-Dimethylcyclohexyl) trifluoromethanesulfonate
CID 60108812
(3,5-Dimethylcyclohexyl) trifluoromethanesulfonate
CID 85792348
cis-4-(1,1-Difluoroethyl)cyclohexyl methanesulfonate
CID 86642924
4-(Trifluoromethyl)cyclohexyl methanesulfonate
CID 86668431
[4-(Trifluoromethyl)cyclohexyl]methyl methanesulfonate
CID 87187257
Cyclohexylethanol triflate
CID 87266712

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate (CID 59063118) is [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate is C[C@@H]1CCCC[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate?
The InChIKey is AIIYKLIXHOBEMP-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-6-4-2-3-5-7(6)14-15(12,13)8(9,10)11/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate?
[(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-methylcyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 59063118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).