[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C17H16F3NO5S — CID 134188543

IUPAC[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C17H16F3NO5S/c1-9(2)6-10-7-11-4-3-5-12-14(11)13(8-10)16(23)21(15(12)22)26-27(24,25)17(18,19)20/h3-5,7-9,16,23H,6H2,1-2H3
InChIKeyUTVLPURAGOVUCY-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.27
Rot. Bonds4

About [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 134188543) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID134188543
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C17H16F3NO5S/c1-9(2)6-10-7-11-4-3-5-12-14(11)13(8-10)16(23)21(15(12)22)26-27(24,25)17(18,19)20/h3-5,7-9,16,23H,6H2,1-2H3
InChIKeyUTVLPURAGOVUCY-UHFFFAOYSA-N
XLogP3.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-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 [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 134188543) is [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CC(C)Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O.
What is the InChIKey of [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is UTVLPURAGOVUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-9(2)6-10-7-11-4-3-5-12-14(11)13(8-10)16(23)21(15(12)22)26-27(24,25)17(18,19)20/h3-5,7-9,16,23H,6H2,1-2H3.
What are the key properties of [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 403.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134188543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).