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

C19H12FNO5S — CID 2133638

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1F
InChIInChI=1S/C19H12FNO5S/c1-11-10-13(8-9-16(11)20)27(24,25)26-21-18(22)14-6-2-4-12-5-3-7-15(17(12)14)19(21)23/h2-10H,1H3
InChIKeyZGSZQSIFFOSZBI-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.20
Rot. Bonds3

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate (PubChem CID 2133638) has the molecular formula C19H12FNO5S and a molecular weight of 385.37 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate
PubChem CID2133638
Molecular FormulaC19H12FNO5S
Molecular Weight385.37 g/mol
Exact Mass385.04
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1F
InChIInChI=1S/C19H12FNO5S/c1-11-10-13(8-9-16(11)20)27(24,25)26-21-18(22)14-6-2-4-12-5-3-7-15(17(12)14)19(21)23/h2-10H,1H3
InChIKeyZGSZQSIFFOSZBI-UHFFFAOYSA-N
XLogP3.20
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.20
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-fluoro-3-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate (CID 2133638) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate?
The InChIKey is ZGSZQSIFFOSZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO5S/c1-11-10-13(8-9-16(11)20)27(24,25)26-21-18(22)14-6-2-4-12-5-3-7-15(17(12)14)19(21)23/h2-10H,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-fluoro-3-methylbenzenesulfonate has a molecular weight of 385.37 g/mol, XLogP of 3.20, 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-fluoro-3-methylbenzenesulfonate is sourced from PubChem (CID 2133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).