(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate

C8H12F4O3S — CID 87647961

IUPAC(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
SMILESCC(F)(OS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C8H12F4O3S/c1-7(9,6-4-2-3-5-6)15-16(13,14)8(10,11)12/h6H,2-5H2,1H3
InChIKeyDXQROUVCOXZLDG-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.73
Rot. Bonds3

About (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate

(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate (PubChem CID 87647961) has the molecular formula C8H12F4O3S and a molecular weight of 264.24 g/mol. Its IUPAC name is (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
PubChem CID87647961
Molecular FormulaC8H12F4O3S
Molecular Weight264.24 g/mol
Exact Mass264.04
IUPAC Name(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate
SMILESCC(F)(OS(=O)(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C8H12F4O3S/c1-7(9,6-4-2-3-5-6)15-16(13,14)8(10,11)12/h6H,2-5H2,1H3
InChIKeyDXQROUVCOXZLDG-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.73
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-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate?
The IUPAC name of (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate (CID 87647961) is (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate.
What is the SMILES notation for (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate?
The canonical SMILES for (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate is CC(F)(OS(=O)(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate?
The InChIKey is DXQROUVCOXZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4O3S/c1-7(9,6-4-2-3-5-6)15-16(13,14)8(10,11)12/h6H,2-5H2,1H3.
What are the key properties of (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate?
(1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate has a molecular weight of 264.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentyl-1-fluoroethyl) trifluoromethanesulfonate is sourced from PubChem (CID 87647961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).