[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate

C10H11F3O4S — CID 102210882

IUPAC[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate
SMILESO=C1CCC[C@@]12CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c11-10(12,13)18(15,16)17-8-4-2-6-9(8)5-1-3-7(9)14/h4H,1-3,5-6H2/t9-/m1/s1
InChIKeyPNXDFYZZFSUZNQ-SECBINFHSA-N
MW284.25 g/mol
LogP2.27
Rot. Bonds2

About [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate

[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate (PubChem CID 102210882) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate
PubChem CID102210882
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate
SMILESO=C1CCC[C@@]12CCC=C2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H11F3O4S/c11-10(12,13)18(15,16)17-8-4-2-6-9(8)5-1-3-7(9)14/h4H,1-3,5-6H2/t9-/m1/s1
InChIKeyPNXDFYZZFSUZNQ-SECBINFHSA-N
XLogP2.27
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.27
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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Related Compounds

(9-Oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
CID 10880595
[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
CID 11381389
[(5S)-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
CID 134866447
7-Oxospiro[5.5]undec-1-en-1-yl trifluoromethanesulfonate
CID 86052468
(1,4-Dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate
CID 150631023
2,2-Dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
CID 159312127
2,2-Dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate;methane
CID 161257759
(3,3-Dimethyl-5-oxo-6,6-dipropylcyclohexen-1-yl) trifluoromethanesulfonate
CID 50905332
(10-Oxospiro[4.5]dec-3-en-4-yl) trifluoromethanesulfonate
CID 86052465
[(6S)-11-oxospiro[5.5]undec-4-en-5-yl] trifluoromethanesulfonate
CID 102210884
(3,4-Dioxospiro[4.5]dec-8-en-8-yl) trifluoromethanesulfonate
CID 150668638

Frequently Asked Questions

What is the IUPAC name of [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate (CID 102210882) is [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate is O=C1CCC[C@@]12CCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate?
The InChIKey is PNXDFYZZFSUZNQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3O4S/c11-10(12,13)18(15,16)17-8-4-2-6-9(8)5-1-3-7(9)14/h4H,1-3,5-6H2/t9-/m1/s1.
What are the key properties of [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate?
[(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate has a molecular weight of 284.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-9-oxospiro[4.4]non-3-en-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 102210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).