(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite

C18H11NO5S — CID 22947350

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)24-25(22)23-13-8-2-1-3-9-13/h1-11H
InChIKeyIFJDJWYRFZPFPW-UHFFFAOYSA-N
MW353.36 g/mol
LogP3.03
Rot. Bonds4

About (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite

(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite (PubChem CID 22947350) has the molecular formula C18H11NO5S and a molecular weight of 353.36 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
PubChem CID22947350
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO5S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)24-25(22)23-13-8-2-1-3-9-13/h1-11H
InChIKeyIFJDJWYRFZPFPW-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-Hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
CID 15896247
2-[(2,3,4,5,6-Pentafluorophenyl)methoxy]benzo[de]isoquinoline-1,3-dione
CID 20686256
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) (2,3,4,5,6-pentafluorophenyl) sulfite
CID 20693856
(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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite (CID 22947350) is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)Oc1ccccc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite?
The InChIKey is IFJDJWYRFZPFPW-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)24-25(22)23-13-8-2-1-3-9-13/h1-11H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite?
(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite has a molecular weight of 353.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite is sourced from PubChem (CID 22947350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).