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

C18H11NO6S — CID 172563370

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO6S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)25-26(22,23)24-13-8-2-1-3-9-13/h1-11H
InChIKeyMKMCHVKERFAZLX-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.69
Rot. Bonds4

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate (PubChem CID 172563370) has the molecular formula C18H11NO6S and a molecular weight of 369.35 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate
PubChem CID172563370
Molecular FormulaC18H11NO6S
Molecular Weight369.35 g/mol
Exact Mass369.03
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO6S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)25-26(22,23)24-13-8-2-1-3-9-13/h1-11H
InChIKeyMKMCHVKERFAZLX-UHFFFAOYSA-N
XLogP2.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 sulfate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate (CID 172563370) is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate?
The InChIKey is MKMCHVKERFAZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6S/c20-17-14-10-4-6-12-7-5-11-15(16(12)14)18(21)19(17)25-26(22,23)24-13-8-2-1-3-9-13/h1-11H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate has a molecular weight of 369.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate is sourced from PubChem (CID 172563370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).