[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H22F3NO5S — CID 118423006

IUPAC[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H22F3NO5S/c1-3-5-7-13(4-2)12-14-10-11-17-18-15(14)8-6-9-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h6,8-11,13H,3-5,7,12H2,1-2H3
InChIKeyFLBUTQOAWLCPLF-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.98
Rot. Bonds8

About [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118423006) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID118423006
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H22F3NO5S/c1-3-5-7-13(4-2)12-14-10-11-17-18-15(14)8-6-9-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h6,8-11,13H,3-5,7,12H2,1-2H3
InChIKeyFLBUTQOAWLCPLF-UHFFFAOYSA-N
XLogP4.98
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 118423006) is [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCC(CC)Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is FLBUTQOAWLCPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-3-5-7-13(4-2)12-14-10-11-17-18-15(14)8-6-9-16(18)19(26)25(20(17)27)30-31(28,29)21(22,23)24/h6,8-11,13H,3-5,7,12H2,1-2H3.
What are the key properties of [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 457.47 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118423006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).