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

C17H14F3NO7S — CID 89182049

IUPAC[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C17H14F3NO7S/c1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20/h3-5,8-9H,2,6-7H2,1H3
InChIKeyXPIKJSICARZTKG-UHFFFAOYSA-N
MW433.36 g/mol
LogP2.63
Rot. Bonds7

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

[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89182049) has the molecular formula C17H14F3NO7S and a molecular weight of 433.36 g/mol. Its IUPAC name is [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID89182049
Molecular FormulaC17H14F3NO7S
Molecular Weight433.36 g/mol
Exact Mass433.04
IUPAC Name[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C17H14F3NO7S/c1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20/h3-5,8-9H,2,6-7H2,1H3
InChIKeyXPIKJSICARZTKG-UHFFFAOYSA-N
XLogP2.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 89182049) is [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is XPIKJSICARZTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO7S/c1-2-26-6-7-27-11-8-10-4-3-5-12-14(10)13(9-11)16(23)21(15(12)22)28-29(24,25)17(18,19)20/h3-5,8-9H,2,6-7H2,1H3.
What are the key properties of [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 433.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89182049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).