(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate

C18H10FNO5S — CID 2266936

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H10FNO5S/c19-12-7-9-13(10-8-12)26(23,24)25-20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H
InChIKeyTVDHBKLSXQTJFI-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.90
Rot. Bonds3

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate (PubChem CID 2266936) has the molecular formula C18H10FNO5S and a molecular weight of 371.35 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate
PubChem CID2266936
Molecular FormulaC18H10FNO5S
Molecular Weight371.35 g/mol
Exact Mass371.03
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H10FNO5S/c19-12-7-9-13(10-8-12)26(23,24)25-20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H
InChIKeyTVDHBKLSXQTJFI-UHFFFAOYSA-N
XLogP2.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.90
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) 4-fluorobenzenesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate (CID 2266936) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate?
The InChIKey is TVDHBKLSXQTJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FNO5S/c19-12-7-9-13(10-8-12)26(23,24)25-20-17(21)14-5-1-3-11-4-2-6-15(16(11)14)18(20)22/h1-10H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluorobenzenesulfonate has a molecular weight of 371.35 g/mol, XLogP of 2.90, 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) 4-fluorobenzenesulfonate is sourced from PubChem (CID 2266936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).