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

C10H11F3O4S — CID 10880595

IUPAC(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
SMILESO=C1CCCC12CCC=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
InChIKeyPNXDFYZZFSUZNQ-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.27
Rot. Bonds2

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

(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate (PubChem CID 10880595) has the molecular formula C10H11F3O4S and a molecular weight of 284.25 g/mol. Its IUPAC name is (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
PubChem CID10880595
Molecular FormulaC10H11F3O4S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name(9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate
SMILESO=C1CCCC12CCC=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
InChIKeyPNXDFYZZFSUZNQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate?
The IUPAC name of (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate (CID 10880595) is (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate is O=C1CCCC12CCC=C2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate?
The InChIKey is PNXDFYZZFSUZNQ-UHFFFAOYSA-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.
What are the key properties of (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate?
(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 (9-oxospiro[4.4]non-3-en-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10880595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).