(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate

C12H15F3O4S — CID 86052468

IUPAC(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate
SMILESO=C1CCCCC12CCCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4S/c13-12(14,15)20(17,18)19-10-6-2-4-8-11(10)7-3-1-5-9(11)16/h6H,1-5,7-8H2
InChIKeyUVKIWKHZFLMVOP-UHFFFAOYSA-N
MW312.31 g/mol
LogP3.05
Rot. Bonds2

About (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate

(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate (PubChem CID 86052468) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate
PubChem CID86052468
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate
SMILESO=C1CCCCC12CCCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4S/c13-12(14,15)20(17,18)19-10-6-2-4-8-11(10)7-3-1-5-9(11)16/h6H,1-5,7-8H2
InChIKeyUVKIWKHZFLMVOP-UHFFFAOYSA-N
XLogP3.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 53.05
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 (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate?
The IUPAC name of (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate (CID 86052468) is (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate is O=C1CCCCC12CCCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate?
The InChIKey is UVKIWKHZFLMVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c13-12(14,15)20(17,18)19-10-6-2-4-8-11(10)7-3-1-5-9(11)16/h6H,1-5,7-8H2.
What are the key properties of (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate?
(11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate has a molecular weight of 312.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxospiro[5.5]undec-4-en-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 86052468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).