(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate

C26H20FNO5S — CID 175148952

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
SMILESCCCC(F)(c1cccc2ccccc12)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H20FNO5S/c1-2-16-26(27,22-15-7-9-17-8-3-4-12-19(17)22)34(31,32)33-28-24(29)20-13-5-10-18-11-6-14-21(23(18)20)25(28)30/h3-15H,2,16H2,1H3
InChIKeyGKOJZLJKVXLKMS-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.47
Rot. Bonds6

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate (PubChem CID 175148952) has the molecular formula C26H20FNO5S and a molecular weight of 477.51 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
PubChem CID175148952
Molecular FormulaC26H20FNO5S
Molecular Weight477.51 g/mol
Exact Mass477.10
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate
SMILESCCCC(F)(c1cccc2ccccc12)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C26H20FNO5S/c1-2-16-26(27,22-15-7-9-17-8-3-4-12-19(17)22)34(31,32)33-28-24(29)20-13-5-10-18-11-6-14-21(23(18)20)25(28)30/h3-15H,2,16H2,1H3
InChIKeyGKOJZLJKVXLKMS-UHFFFAOYSA-N
XLogP5.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate with MolForge

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Related Compounds

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 153316626
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
(1,3-dioxo-5H-benzo[de]isoquinolin-5-id-2-yl) trifluoromethanesulfonate;ethoxyethane;uranium(2+)
CID 162573766
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate (CID 175148952) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate is CCCC(F)(c1cccc2ccccc12)S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate?
The InChIKey is GKOJZLJKVXLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO5S/c1-2-16-26(27,22-15-7-9-17-8-3-4-12-19(17)22)34(31,32)33-28-24(29)20-13-5-10-18-11-6-14-21(23(18)20)25(28)30/h3-15H,2,16H2,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate has a molecular weight of 477.51 g/mol, XLogP of 5.47, 6 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) 1-fluoro-1-naphthalen-1-ylbutane-1-sulfonate is sourced from PubChem (CID 175148952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).