[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C19H14F3NO8S — CID 87407659

IUPAC[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESC=COc1cc2c3c(c(OCC)c(OC=C)cc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H14F3NO8S/c1-4-28-11-7-10-8-13(29-5-2)16(30-6-3)15-14(10)12(9-11)17(24)23(18(15)25)31-32(26,27)19(20,21)22/h4-5,7-9H,1-2,6H2,3H3
InChIKeyXGGDJJRESFEADB-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.66
Rot. Bonds8

About [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 87407659) has the molecular formula C19H14F3NO8S and a molecular weight of 473.38 g/mol. Its IUPAC name is [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID87407659
Molecular FormulaC19H14F3NO8S
Molecular Weight473.38 g/mol
Exact Mass473.04
IUPAC Name[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESC=COc1cc2c3c(c(OCC)c(OC=C)cc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H14F3NO8S/c1-4-28-11-7-10-8-13(29-5-2)16(30-6-3)15-14(10)12(9-11)17(24)23(18(15)25)31-32(26,27)19(20,21)22/h4-5,7-9H,1-2,6H2,3H3
InChIKeyXGGDJJRESFEADB-UHFFFAOYSA-N
XLogP3.66
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 87407659) is [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is C=COc1cc2c3c(c(OCC)c(OC=C)cc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is XGGDJJRESFEADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO8S/c1-4-28-11-7-10-8-13(29-5-2)16(30-6-3)15-14(10)12(9-11)17(24)23(18(15)25)31-32(26,27)19(20,21)22/h4-5,7-9H,1-2,6H2,3H3.
What are the key properties of [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 473.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8-bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).