cyclohexyl trifluoromethanesulfonate

C7H11F3O3S — CID 14917491

IUPACcyclohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyVHLRUGZSAQKKLU-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.19
Rot. Bonds2

About cyclohexyl trifluoromethanesulfonate

cyclohexyl trifluoromethanesulfonate (PubChem CID 14917491) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is cyclohexyl trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl trifluoromethanesulfonate
PubChem CID14917491
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Namecyclohexyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C7H11F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyVHLRUGZSAQKKLU-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.19
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 cyclohexyl trifluoromethanesulfonate?
The IUPAC name of cyclohexyl trifluoromethanesulfonate (CID 14917491) is cyclohexyl trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl trifluoromethanesulfonate is O=S(=O)(OC1CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohexyl trifluoromethanesulfonate?
The InChIKey is VHLRUGZSAQKKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h6H,1-5H2.
What are the key properties of cyclohexyl trifluoromethanesulfonate?
cyclohexyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl trifluoromethanesulfonate is sourced from PubChem (CID 14917491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).