[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C19H18F3NO7S2 — CID 89182064

IUPAC[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H18F3NO7S2/c1-2-28-8-9-29-10-11-31-15-7-6-14-16-12(15)4-3-5-13(16)17(24)23(18(14)25)30-32(26,27)19(20,21)22/h3-7H,2,8-11H2,1H3
InChIKeyBRQYXKKYLYQCDG-UHFFFAOYSA-N
MW493.48 g/mol
LogP3.36
Rot. Bonds10

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

[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 89182064) has the molecular formula C19H18F3NO7S2 and a molecular weight of 493.48 g/mol. Its IUPAC name is [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID89182064
Molecular FormulaC19H18F3NO7S2
Molecular Weight493.48 g/mol
Exact Mass493.05
IUPAC Name[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOCCOCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H18F3NO7S2/c1-2-28-8-9-29-10-11-31-15-7-6-14-16-12(15)4-3-5-13(16)17(24)23(18(14)25)30-32(26,27)19(20,21)22/h3-7H,2,8-11H2,1H3
InChIKeyBRQYXKKYLYQCDG-UHFFFAOYSA-N
XLogP3.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 53.36
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 [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-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 [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 89182064) is [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCOCCOCCSc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is BRQYXKKYLYQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO7S2/c1-2-28-8-9-29-10-11-31-15-7-6-14-16-12(15)4-3-5-13(16)17(24)23(18(14)25)30-32(26,27)19(20,21)22/h3-7H,2,8-11H2,1H3.
What are the key properties of [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 493.48 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89182064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).