(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate

C8H11F3O4S2 — CID 87903050

IUPAC(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
SMILESO=C1CCCCC1CSOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4S2/c9-8(10,11)17(13,14)15-16-5-6-3-1-2-4-7(6)12/h6H,1-5H2
InChIKeyOEZGUXGYGWLQNP-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.26
Rot. Bonds4

About (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate

(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate (PubChem CID 87903050) has the molecular formula C8H11F3O4S2 and a molecular weight of 292.30 g/mol. Its IUPAC name is (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
PubChem CID87903050
Molecular FormulaC8H11F3O4S2
Molecular Weight292.30 g/mol
Exact Mass292.01
IUPAC Name(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate
SMILESO=C1CCCCC1CSOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O4S2/c9-8(10,11)17(13,14)15-16-5-6-3-1-2-4-7(6)12/h6H,1-5H2
InChIKeyOEZGUXGYGWLQNP-UHFFFAOYSA-N
XLogP2.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.26
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-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate?
The IUPAC name of (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate (CID 87903050) is (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate.
What is the SMILES notation for (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate?
The canonical SMILES for (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate is O=C1CCCCC1CSOS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate?
The InChIKey is OEZGUXGYGWLQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4S2/c9-8(10,11)17(13,14)15-16-5-6-3-1-2-4-7(6)12/h6H,1-5H2.
What are the key properties of (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate?
(2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate has a molecular weight of 292.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl)methylsulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 87903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).