[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H12F3NO5S — CID 126641500

IUPAC[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc(C#Cc3ccccc3)c3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H12F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(25)27/h1-8,11-12,19,26H
InChIKeyVEIBFPKQFFGGIW-UHFFFAOYSA-N
MW447.39 g/mol
LogP3.47
Rot. Bonds2

About [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 126641500) has the molecular formula C21H12F3NO5S and a molecular weight of 447.39 g/mol. Its IUPAC name is [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID126641500
Molecular FormulaC21H12F3NO5S
Molecular Weight447.39 g/mol
Exact Mass447.04
IUPAC Name[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2ccc(C#Cc3ccccc3)c3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H12F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(25)27/h1-8,11-12,19,26H
InChIKeyVEIBFPKQFFGGIW-UHFFFAOYSA-N
XLogP3.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 126641500) is [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2ccc(C#Cc3ccccc3)c3cccc(c23)C(O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is VEIBFPKQFFGGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3NO5S/c22-21(23,24)31(28,29)30-25-19(26)16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(25)27/h1-8,11-12,19,26H.
What are the key properties of [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 447.39 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 126641500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).