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

C18H16F3NO8S — CID 89182123

IUPAC[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C18H16F3NO8S/c1-27-7-8-28-9-10-29-14-6-5-13-15-11(14)3-2-4-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21/h2-6H,7-10H2,1H3
InChIKeyVDVOPOOAEUREAW-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.26
Rot. Bonds9

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

[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89182123) has the molecular formula C18H16F3NO8S and a molecular weight of 463.39 g/mol. Its IUPAC name is [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID89182123
Molecular FormulaC18H16F3NO8S
Molecular Weight463.39 g/mol
Exact Mass463.05
IUPAC Name[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOCCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C18H16F3NO8S/c1-27-7-8-28-9-10-29-14-6-5-13-15-11(14)3-2-4-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21/h2-6H,7-10H2,1H3
InChIKeyVDVOPOOAEUREAW-UHFFFAOYSA-N
XLogP2.26
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 89182123) is [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is COCCOCCOc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is VDVOPOOAEUREAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO8S/c1-27-7-8-28-9-10-29-14-6-5-13-15-11(14)3-2-4-12(15)16(23)22(17(13)24)30-31(25,26)18(19,20)21/h2-6H,7-10H2,1H3.
What are the key properties of [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 463.39 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89182123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).