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

C16H12F3NO4S — CID 129270765

IUPAC5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C16H12F3NO4S/c1-2-6-23-10-7-9-4-3-5-11-13(9)12(8-10)15(22)20(14(11)21)24-25-16(17,18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyRNUBNLFNCZKMLA-UHFFFAOYSA-N
MW371.34 g/mol
LogP4.32
Rot. Bonds5

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

5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 129270765) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
PubChem CID129270765
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
SMILESCCCOc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O
InChIInChI=1S/C16H12F3NO4S/c1-2-6-23-10-7-9-4-3-5-11-13(9)12(8-10)15(22)20(14(11)21)24-25-16(17,18)19/h3-5,7-8H,2,6H2,1H3
InChIKeyRNUBNLFNCZKMLA-UHFFFAOYSA-N
XLogP4.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 145155615
butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinolin-5-yl]prop-2-enoate
CID 129270571
2-propoxybenzo[de]isoquinoline-1,3-dione
CID 20686261
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[5-(2-methylbutan-2-yloxycarbonyloxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 142376906
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
tert-butyl 2-[2-(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyloxy-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyhexanoate
CID 164941952
[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-5-yl] prop-2-enoate
CID 176878528
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 153316626
[5-(2-ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-[2-(ethoxymethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[5-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate;[6-(2-hydroxyethylsulfanyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 163619346
2-(4-octoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 4280854
3-propoxyphenalen-1-one
CID 2825197

Frequently Asked Questions

What is the IUPAC name of 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione (CID 129270765) is 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is CCCOc1cc2c3c(cccc3c1)C(=O)N(OSC(F)(F)F)C2=O.
What is the InChIKey of 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is RNUBNLFNCZKMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c1-2-6-23-10-7-9-4-3-5-11-13(9)12(8-10)15(22)20(14(11)21)24-25-16(17,18)19/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione?
5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 371.34 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propoxy-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 129270765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).