2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione

C18H11NO5S — CID 59083527

IUPAC2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OSOOc1ccccc1
InChIInChI=1S/C18H11NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)23-25-24-22-13-8-2-1-3-9-13/h1-11H
InChIKeyZUPWYTHREYHRTP-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.94
Rot. Bonds5

About 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione

2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione (PubChem CID 59083527) has the molecular formula C18H11NO5S and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
PubChem CID59083527
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC Name2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OSOOc1ccccc1
InChIInChI=1S/C18H11NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)23-25-24-22-13-8-2-1-3-9-13/h1-11H
InChIKeyZUPWYTHREYHRTP-UHFFFAOYSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-7-(4-hydroxyphenyl)isoquinoline-1,3(2H,4H)-dione
CID 25180449
1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl benzoate
CID 961400
1,3-Dioxo-1H-benzo[DE]isoquinolin-2(3H)-YL 2-fluorobenzoate
CID 4108780
2-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
CID 20686256
(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
2-[1-(4-Fluorophenyl)ethenoxy]-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 89125369
(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
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
CID 91243268
2-(2,3,4,5,6-Pentafluorophenyl)peroxybenzo[de]isoquinoline-1,3-dione
CID 163865535
(3,5-Difluorophenyl) (11,12-dimethyl-2,4-dioxo-3-azatricyclo[7.4.1.05,14]tetradeca-1(13),5,7,9(14),10-pentaen-3-yl) sulfate
CID 172563373
2-Phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 781525

Frequently Asked Questions

What is the IUPAC name of 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione (CID 59083527) is 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1OSOOc1ccccc1.
What is the InChIKey of 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZUPWYTHREYHRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)23-25-24-22-13-8-2-1-3-9-13/h1-11H.
What are the key properties of 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione?
2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 353.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59083527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).