(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate

C13H6F3NO6S — CID 15896247

IUPAC(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)C(=O)N1O
InChIInChI=1S/C13H6F3NO6S/c14-13(15,16)24(21,22)23-7-4-6-2-1-3-8-10(6)9(5-7)12(19)17(20)11(8)18/h1-5,20H
InChIKeyFJYNQCQYFKUHFB-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.05
Rot. Bonds2

About (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate

(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate (PubChem CID 15896247) has the molecular formula C13H6F3NO6S and a molecular weight of 361.25 g/mol. Its IUPAC name is (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
PubChem CID15896247
Molecular FormulaC13H6F3NO6S
Molecular Weight361.25 g/mol
Exact Mass360.99
IUPAC Name(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)C(=O)N1O
InChIInChI=1S/C13H6F3NO6S/c14-13(15,16)24(21,22)23-7-4-6-2-1-3-8-10(6)9(5-7)12(19)17(20)11(8)18/h1-5,20H
InChIKeyFJYNQCQYFKUHFB-UHFFFAOYSA-N
XLogP2.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate (CID 15896247) is (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate is O=C1c2cccc3cc(OS(=O)(=O)C(F)(F)F)cc(c23)C(=O)N1O.
What is the InChIKey of (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate?
The InChIKey is FJYNQCQYFKUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO6S/c14-13(15,16)24(21,22)23-7-4-6-2-1-3-8-10(6)9(5-7)12(19)17(20)11(8)18/h1-5,20H.
What are the key properties of (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate?
(2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate has a molecular weight of 361.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 15896247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).