(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate

C10H17F3O3S — CID 102621159

IUPAC(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CC(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C10H17F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyKEBNYTBBRQHCCN-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.07
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate

(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate (PubChem CID 102621159) has the molecular formula C10H17F3O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
PubChem CID102621159
Molecular FormulaC10H17F3O3S
Molecular Weight274.30 g/mol
Exact Mass274.09
IUPAC Name(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
SMILESCC1CC(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C10H17F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h7-8H,4-6H2,1-3H3
InChIKeyKEBNYTBBRQHCCN-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.07
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 (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate (CID 102621159) is (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate is CC1CC(OS(=O)(=O)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate?
The InChIKey is KEBNYTBBRQHCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3S/c1-7-4-8(6-9(2,3)5-7)16-17(14,15)10(11,12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate?
(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate has a molecular weight of 274.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate is sourced from PubChem (CID 102621159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).