(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate

C11H9F3O4S — CID 11000871

IUPAC(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-8-5-4-7-2-1-3-10(15)9(7)6-8/h4-6H,1-3H2
InChIKeyBNPHNMWQBDBABL-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.43
Rot. Bonds2

About (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate

(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 11000871) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate
PubChem CID11000871
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate
SMILESO=C1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-8-5-4-7-2-1-3-10(15)9(7)6-8/h4-6H,1-3H2
InChIKeyBNPHNMWQBDBABL-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 (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate (CID 11000871) is (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate is O=C1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is BNPHNMWQBDBABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O4S/c12-11(13,14)19(16,17)18-8-5-4-7-2-1-3-10(15)9(7)6-8/h4-6H,1-3H2.
What are the key properties of (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate?
(8-oxo-6,7-dihydro-5H-naphthalen-2-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 (8-oxo-6,7-dihydro-5H-naphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11000871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).