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

C17H16F3NO5S — CID 144635683

IUPAC(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C17H16F3NO5S/c1-3-9(2)10-7-8-13-14-11(10)5-4-6-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20/h4-9,16,23H,3H2,1-2H3
InChIKeyUPLNROSLBDUEGC-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.58
Rot. Bonds4

About (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 144635683) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID144635683
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O
InChIInChI=1S/C17H16F3NO5S/c1-3-9(2)10-7-8-13-14-11(10)5-4-6-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20/h4-9,16,23H,3H2,1-2H3
InChIKeyUPLNROSLBDUEGC-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-Hydroxy-4-(4-methylbenzyl)isoquinoline-1,3(2H,4H)-dione
CID 71589842
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 20693856
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 91178784
[1-hydroxy-3-oxo-6-(2-phenylethynyl)-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641500
[(1R)-6-(3-butoxyprop-1-ynyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 130235503
(5-butyl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 3,5-bis(trifluoromethyl)benzenesulfonate
CID 134188464
[1-hydroxy-8-(2-methylpropyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188543
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134188642
[1-hydroxy-7-(2-hydroxyethylsulfanyl)-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 134377882
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
CID 139473465
(5,12,13-Trihydroxy-7,14-dioxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-yl) 1,1,2,2-tetrafluoro-3-hydroxypropane-1-sulfonate
CID 143852318
5-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxy-1H-benzo[de]isoquinolin-1-olate
CID 145155608

Frequently Asked Questions

What is the IUPAC name of (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 144635683) is (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2O.
What is the InChIKey of (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is UPLNROSLBDUEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-3-9(2)10-7-8-13-14-11(10)5-4-6-12(14)15(22)21(16(13)23)26-27(24,25)17(18,19)20/h4-9,16,23H,3H2,1-2H3.
What are the key properties of (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 403.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-butan-2-yl-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 144635683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).