(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite

C24H17F3N2O10S2 — CID 91243268

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
SMILESCc1ccc(OS(=O)ON2C(=O)CCC2=O)cc1.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO5S.C11H11NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19;1-8-2-4-9(5-3-8)16-18(15)17-12-10(13)6-7-11(12)14/h1-6H;2-5H,6-7H2,1H3
InChIKeyHIKJTUJVFUMVKX-UHFFFAOYSA-N
MW614.53 g/mol
LogP3.25
Rot. Bonds6

About (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite

(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite (PubChem CID 91243268) has the molecular formula C24H17F3N2O10S2 and a molecular weight of 614.53 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
PubChem CID91243268
Molecular FormulaC24H17F3N2O10S2
Molecular Weight614.53 g/mol
Exact Mass614.03
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
SMILESCc1ccc(OS(=O)ON2C(=O)CCC2=O)cc1.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO5S.C11H11NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19;1-8-2-4-9(5-3-8)16-18(15)17-12-10(13)6-7-11(12)14/h1-6H;2-5H,6-7H2,1H3
InChIKeyHIKJTUJVFUMVKX-UHFFFAOYSA-N
XLogP3.25
TPSA153.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite with MolForge

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

Launch Full Analysis

Related Compounds

(2-Hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
CID 15896247
(1,3-Dioxobenzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 22947348
2-(2,3,4,5,6-Pentafluorophenyl)peroxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 60108523
(1,3-Dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
CID 90695088
[6-[2-(4-Methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118462902
[6-[(E)-2-(4-butoxyphenyl)ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641569
Methanesulfonic acid, 1,1,1-trifluoro-, 6-[2-[4-(1-methylpropoxy)phenyl]ethenyl]-1,3-dioxo-1H-benz[de]isoquinolin-2-yl ester
CID 126641574
[6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641642
6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 129270694
(1,3-Dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 142376884
[5-[Ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376921
[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] octane-1-sulfonate
CID 146579220

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite (CID 91243268) is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite is Cc1ccc(OS(=O)ON2C(=O)CCC2=O)cc1.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite?
The InChIKey is HIKJTUJVFUMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO5S.C11H11NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19;1-8-2-4-9(5-3-8)16-18(15)17-12-10(13)6-7-11(12)14/h1-6H;2-5H,6-7H2,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite?
(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite has a molecular weight of 614.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite is sourced from PubChem (CID 91243268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).