(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate

C9H11F3O4S2 — CID 171951387

IUPAC(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
SMILESO=S1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CCC2
InChIInChI=1S/C9H11F3O4S2/c10-9(11,12)18(14,15)16-6-4-7-2-1-3-8(5-6)17(7)13/h4,7-8H,1-3,5H2
InChIKeyCZOWRZVIOQEBDE-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.81
Rot. Bonds2

About (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate

(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate (PubChem CID 171951387) has the molecular formula C9H11F3O4S2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
PubChem CID171951387
Molecular FormulaC9H11F3O4S2
Molecular Weight304.31 g/mol
Exact Mass304.01
IUPAC Name(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
SMILESO=S1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CCC2
InChIInChI=1S/C9H11F3O4S2/c10-9(11,12)18(14,15)16-6-4-7-2-1-3-8(5-6)17(7)13/h4,7-8H,1-3,5H2
InChIKeyCZOWRZVIOQEBDE-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate?
The IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate (CID 171951387) is (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate is O=S1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CCC2.
What is the InChIKey of (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate?
The InChIKey is CZOWRZVIOQEBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4S2/c10-9(11,12)18(14,15)16-6-4-7-2-1-3-8(5-6)17(7)13/h4,7-8H,1-3,5H2.
What are the key properties of (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate?
(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate has a molecular weight of 304.31 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 171951387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).