5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

C15H10F3NO3S — CID 145155615

IUPAC5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCCc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C15H10F3NO3S/c1-2-8-6-9-4-3-5-10-12(9)11(7-8)14(21)19(13(10)20)22-23-15(16,17)18/h3-7H,2H2,1H3
InChIKeyQEAHNJVNJIWSAX-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.10
Rot. Bonds3

About 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione

5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 145155615) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
PubChem CID145155615
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCCc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C15H10F3NO3S/c1-2-8-6-9-4-3-5-10-12(9)11(7-8)14(21)19(13(10)20)22-23-15(16,17)18/h3-7H,2H2,1H3
InChIKeyQEAHNJVNJIWSAX-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 129270765
butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate
CID 129270571
2-ethylbenzo[b]phenalen-7-one
CID 163449460
2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial
CID 165088334
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
CID 156802752
zinc;carbanide;5-methyl-2-phenylmethoxybenzo[de]isoquinoline-1,3-dione
CID 158477036
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 138457047
(5-hexyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 134358884
2-(1,5-dioxopentan-2-yl)-5-ethylbenzo[de]isoquinoline-1,3-dione;2-(1,5-dioxopentan-2-yl)-4-ethylisoindole-1,3-dione;bis(yttrium)
CID 165088332
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376906

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (CID 145155615) is 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is CCc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O.
What is the InChIKey of 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QEAHNJVNJIWSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c1-2-8-6-9-4-3-5-10-12(9)11(7-8)14(21)19(13(10)20)22-23-15(16,17)18/h3-7H,2H2,1H3.
What are the key properties of 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 341.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 145155615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).