[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate

C11H13F3O4S — CID 134866447

IUPAC[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
SMILESO=C1CCC[C@]12CCCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-1-2-6-10(9)7-3-4-8(10)15/h5H,1-4,6-7H2/t10-/m1/s1
InChIKeyQACXPRMRMVQQQA-SNVBAGLBSA-N
MW298.28 g/mol
LogP2.66
Rot. Bonds2

About [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate

[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate (PubChem CID 134866447) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
PubChem CID134866447
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
SMILESO=C1CCC[C@]12CCCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-1-2-6-10(9)7-3-4-8(10)15/h5H,1-4,6-7H2/t10-/m1/s1
InChIKeyQACXPRMRMVQQQA-SNVBAGLBSA-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 [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate (CID 134866447) is [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate is O=C1CCC[C@]12CCCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The InChIKey is QACXPRMRMVQQQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13F3O4S/c12-11(13,14)19(16,17)18-9-5-1-2-6-10(9)7-3-4-8(10)15/h5H,1-4,6-7H2/t10-/m1/s1.
What are the key properties of [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
[(5S)-4-oxospiro[4.5]dec-9-en-10-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 [(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134866447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).