(1-methylcyclopentyl)methyl trifluoromethanesulfonate

C8H13F3O3S — CID 130949375

IUPAC(1-methylcyclopentyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H13F3O3S/c1-7(4-2-3-5-7)6-14-15(12,13)8(9,10)11/h2-6H2,1H3
InChIKeyFFUXGWPVKRDDCL-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.43
Rot. Bonds3

About (1-methylcyclopentyl)methyl trifluoromethanesulfonate

(1-methylcyclopentyl)methyl trifluoromethanesulfonate (PubChem CID 130949375) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is (1-methylcyclopentyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methylcyclopentyl)methyl trifluoromethanesulfonate
PubChem CID130949375
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Name(1-methylcyclopentyl)methyl trifluoromethanesulfonate
SMILESCC1(COS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C8H13F3O3S/c1-7(4-2-3-5-7)6-14-15(12,13)8(9,10)11/h2-6H2,1H3
InChIKeyFFUXGWPVKRDDCL-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 (1-methylcyclopentyl)methyl trifluoromethanesulfonate?
The IUPAC name of (1-methylcyclopentyl)methyl trifluoromethanesulfonate (CID 130949375) is (1-methylcyclopentyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (1-methylcyclopentyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (1-methylcyclopentyl)methyl trifluoromethanesulfonate is CC1(COS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-methylcyclopentyl)methyl trifluoromethanesulfonate?
The InChIKey is FFUXGWPVKRDDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-7(4-2-3-5-7)6-14-15(12,13)8(9,10)11/h2-6H2,1H3.
What are the key properties of (1-methylcyclopentyl)methyl trifluoromethanesulfonate?
(1-methylcyclopentyl)methyl 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 (1-methylcyclopentyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 130949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).