[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C23H18F3NO6S2 — CID 118968471

IUPAC[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)c(C)c1
InChIInChI=1S/C23H18F3NO6S2/c1-13-6-8-18(14(2)12-13)32-10-11-34-19-9-7-17-20-15(19)4-3-5-16(20)21(28)27(22(17)29)33-35(30,31)23(24,25)26/h3-9,12H,10-11H2,1-2H3
InChIKeyNJXOAXWLVVDXDY-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.00
Rot. Bonds7

About [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118968471) has the molecular formula C23H18F3NO6S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID118968471
Molecular FormulaC23H18F3NO6S2
Molecular Weight525.53 g/mol
Exact Mass525.05
IUPAC Name[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)c(C)c1
InChIInChI=1S/C23H18F3NO6S2/c1-13-6-8-18(14(2)12-13)32-10-11-34-19-9-7-17-20-15(19)4-3-5-16(20)21(28)27(22(17)29)33-35(30,31)23(24,25)26/h3-9,12H,10-11H2,1-2H3
InChIKeyNJXOAXWLVVDXDY-UHFFFAOYSA-N
XLogP5.00
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 118968471) is [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is Cc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)c(C)c1.
What is the InChIKey of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is NJXOAXWLVVDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6S2/c1-13-6-8-18(14(2)12-13)32-10-11-34-19-9-7-17-20-15(19)4-3-5-16(20)21(28)27(22(17)29)33-35(30,31)23(24,25)26/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 525.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118968471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).