(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate

C11H9F3O4S — CID 11748402

IUPAC(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-10-6-2-3-7-8(10)4-1-5-9(7)15/h2-3,6H,1,4-5H2
InChIKeyKUAHNFBEODGXCC-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.43
Rot. Bonds2

About (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate

(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 11748402) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate
PubChem CID11748402
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-10-6-2-3-7-8(10)4-1-5-9(7)15/h2-3,6H,1,4-5H2
InChIKeyKUAHNFBEODGXCC-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.43
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 (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate (CID 11748402) is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate is O=C1CCCc2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is KUAHNFBEODGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-10-6-2-3-7-8(10)4-1-5-9(7)15/h2-3,6H,1,4-5H2.
What are the key properties of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate?
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 294.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11748402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).