cyclohexylmethyl trifluoromethanesulfonate

C8H13F3O3S — CID 10999332

IUPACcyclohexylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyWFHRDBABGRTHFX-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.43
Rot. Bonds3

About cyclohexylmethyl trifluoromethanesulfonate

cyclohexylmethyl trifluoromethanesulfonate (PubChem CID 10999332) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is cyclohexylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexylmethyl trifluoromethanesulfonate
PubChem CID10999332
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Namecyclohexylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1CCCCC1)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h7H,1-6H2
InChIKeyWFHRDBABGRTHFX-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl trifluoromethanesulfonate?
The IUPAC name of cyclohexylmethyl trifluoromethanesulfonate (CID 10999332) is cyclohexylmethyl trifluoromethanesulfonate.
What is the SMILES notation for cyclohexylmethyl trifluoromethanesulfonate?
The canonical SMILES for cyclohexylmethyl trifluoromethanesulfonate is O=S(=O)(OCC1CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohexylmethyl trifluoromethanesulfonate?
The InChIKey is WFHRDBABGRTHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c9-8(10,11)15(12,13)14-6-7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of cyclohexylmethyl trifluoromethanesulfonate?
cyclohexylmethyl trifluoromethanesulfonate has a molecular weight of 246.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 10999332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).