(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate

C6H7F3O4S2 — CID 87471548

IUPAC(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate
SMILESO=C1CCCC1SOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4S2/c7-6(8,9)15(11,12)13-14-5-3-1-2-4(5)10/h5H,1-3H2
InChIKeyPNOQEFMCAXOKOM-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.62
Rot. Bonds3

About (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate

(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate (PubChem CID 87471548) has the molecular formula C6H7F3O4S2 and a molecular weight of 264.25 g/mol. Its IUPAC name is (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate
PubChem CID87471548
Molecular FormulaC6H7F3O4S2
Molecular Weight264.25 g/mol
Exact Mass263.97
IUPAC Name(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate
SMILESO=C1CCCC1SOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O4S2/c7-6(8,9)15(11,12)13-14-5-3-1-2-4(5)10/h5H,1-3H2
InChIKeyPNOQEFMCAXOKOM-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate?
The IUPAC name of (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate (CID 87471548) is (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate.
What is the SMILES notation for (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate?
The canonical SMILES for (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate is O=C1CCCC1SOS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate?
The InChIKey is PNOQEFMCAXOKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4S2/c7-6(8,9)15(11,12)13-14-5-3-1-2-4(5)10/h5H,1-3H2.
What are the key properties of (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate?
(2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate has a molecular weight of 264.25 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclopentyl)sulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 87471548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).