[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C18H14F3NO7S — CID 89182033

IUPAC[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(OCC4CCCO4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F3NO7S/c19-18(20,21)30(25,26)29-22-16(23)12-5-1-4-11-14(28-9-10-3-2-8-27-10)7-6-13(15(11)12)17(22)24/h1,4-7,10H,2-3,8-9H2
InChIKeyYUXAUMSTVXFZSG-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.77
Rot. Bonds5

About [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89182033) has the molecular formula C18H14F3NO7S and a molecular weight of 445.37 g/mol. Its IUPAC name is [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID89182033
Molecular FormulaC18H14F3NO7S
Molecular Weight445.37 g/mol
Exact Mass445.04
IUPAC Name[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(OCC4CCCO4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H14F3NO7S/c19-18(20,21)30(25,26)29-22-16(23)12-5-1-4-11-14(28-9-10-3-2-8-27-10)7-6-13(15(11)12)17(22)24/h1,4-7,10H,2-3,8-9H2
InChIKeyYUXAUMSTVXFZSG-UHFFFAOYSA-N
XLogP2.77
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 89182033) is [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(OCC4CCCO4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is YUXAUMSTVXFZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO7S/c19-18(20,21)30(25,26)29-22-16(23)12-5-1-4-11-14(28-9-10-3-2-8-27-10)7-6-13(15(11)12)17(22)24/h1,4-7,10H,2-3,8-9H2.
What are the key properties of [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 445.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89182033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).