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

C18H16F3NO8S — CID 89182065

IUPAC[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C18H16F3NO8S/c1-27-5-6-28-7-8-29-12-9-11-3-2-4-13-15(11)14(10-12)17(24)22(16(13)23)30-31(25,26)18(19,20)21/h2-4,9-10H,5-8H2,1H3
InChIKeyWIXUTYPQQLETNQ-UHFFFAOYSA-N
MW463.39 g/mol
LogP2.26
Rot. Bonds9

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

[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89182065) has the molecular formula C18H16F3NO8S and a molecular weight of 463.39 g/mol. Its IUPAC name is [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID89182065
Molecular FormulaC18H16F3NO8S
Molecular Weight463.39 g/mol
Exact Mass463.05
IUPAC Name[5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCOCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C18H16F3NO8S/c1-27-5-6-28-7-8-29-12-9-11-3-2-4-13-15(11)14(10-12)17(24)22(16(13)23)30-31(25,26)18(19,20)21/h2-4,9-10H,5-8H2,1H3
InChIKeyWIXUTYPQQLETNQ-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'}

Analyze [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 89182065) is [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is COCCOCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is WIXUTYPQQLETNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO8S/c1-27-5-6-28-7-8-29-12-9-11-3-2-4-13-15(11)14(10-12)17(24)22(16(13)23)30-31(25,26)18(19,20)21/h2-4,9-10H,5-8H2,1H3.
What are the key properties of [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-[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 [5-[2-(2-methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89182065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).