[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H24F3NO5S — CID 134188642

IUPAC[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc2cccc3c2c1C(O)N(OS(=O)(=O)C(F)(F)F)C3=O
InChIInChI=1S/C21H24F3NO5S/c1-3-5-7-13(4-2)12-15-11-10-14-8-6-9-16-17(14)18(15)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h6,8-11,13,20,27H,3-5,7,12H2,1-2H3
InChIKeyRBYHNCMYJXEBSS-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.83
Rot. Bonds8

About [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 134188642) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID134188642
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc2cccc3c2c1C(O)N(OS(=O)(=O)C(F)(F)F)C3=O
InChIInChI=1S/C21H24F3NO5S/c1-3-5-7-13(4-2)12-15-11-10-14-8-6-9-16-17(14)18(15)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h6,8-11,13,20,27H,3-5,7,12H2,1-2H3
InChIKeyRBYHNCMYJXEBSS-UHFFFAOYSA-N
XLogP4.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 134188642) is [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCC(CC)Cc1ccc2cccc3c2c1C(O)N(OS(=O)(=O)C(F)(F)F)C3=O.
What is the InChIKey of [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is RBYHNCMYJXEBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c1-3-5-7-13(4-2)12-15-11-10-14-8-6-9-16-17(14)18(15)20(27)25(19(16)26)30-31(28,29)21(22,23)24/h6,8-11,13,20,27H,3-5,7,12H2,1-2H3.
What are the key properties of [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 459.49 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-ethylhexyl)-1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134188642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).