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

C20H17NO6S — CID 172563369

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
SMILESCC.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO6S.C2H6/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;1-2/h1-11H;1-2H3
InChIKeyAXWTWTVDMGBKGK-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.72
Rot. Bonds4

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane (PubChem CID 172563369) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
PubChem CID172563369
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
SMILESCC.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1
InChIInChI=1S/C18H11NO6S.C2H6/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;1-2/h1-11H;1-2H3
InChIKeyAXWTWTVDMGBKGK-UHFFFAOYSA-N
XLogP3.72
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.72
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-6-[[4-(4-methoxyphenyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 118732925
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
(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
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
CID 91243268
[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
[6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 126641642
Bis((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;methane
CID 160980174
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;ethane?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane (CID 172563369) is (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane is CC.O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)Oc1ccccc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane?
The InChIKey is AXWTWTVDMGBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6S.C2H6/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;1-2/h1-11H;1-2H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane?
(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane has a molecular weight of 399.42 g/mol, XLogP of 3.72, 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;ethane is sourced from PubChem (CID 172563369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).