(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate

C11H13F3O4S — CID 86052465

IUPAC(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate
SMILESO=C1CCCCC12CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-3-7-10(9)6-2-1-4-8(10)15/h5H,1-4,6-7H2
InChIKeyACXMDGSBCWXRAD-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.66
Rot. Bonds2

About (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate

(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate (PubChem CID 86052465) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate
PubChem CID86052465
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate
SMILESO=C1CCCCC12CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-3-7-10(9)6-2-1-4-8(10)15/h5H,1-4,6-7H2
InChIKeyACXMDGSBCWXRAD-UHFFFAOYSA-N
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.66
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 (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate?
The IUPAC name of (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate (CID 86052465) is (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate is O=C1CCCCC12CCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate?
The InChIKey is ACXMDGSBCWXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-3-7-10(9)6-2-1-4-8(10)15/h5H,1-4,6-7H2.
What are the key properties of (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate?
(10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate has a molecular weight of 298.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86052465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).