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

C18H11NO5S — CID 3103607

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1
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
InChIKeyIZGZHGAANAVEBU-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.76
Rot. Bonds3

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (PubChem CID 3103607) 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) benzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
PubChem CID3103607
Molecular FormulaC18H11NO5S
Molecular Weight353.36 g/mol
Exact Mass353.04
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1
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
InChIKeyIZGZHGAANAVEBU-UHFFFAOYSA-N
XLogP2.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate (CID 3103607) is (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate?
The InChIKey is IZGZHGAANAVEBU-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) benzenesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate has a molecular weight of 353.36 g/mol, XLogP of 2.76, 3 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) benzenesulfonate is sourced from PubChem (CID 3103607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).