[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C22H22F3NO6S — CID 171051160

IUPAC[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOC(c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)C1CCCCC1
InChIInChI=1S/C22H22F3NO6S/c1-2-31-19(13-7-4-3-5-8-13)15-11-12-17-18-14(15)9-6-10-16(18)20(27)26(21(17)28)32-33(29,30)22(23,24)25/h6,9-13,19H,2-5,7-8H2,1H3
InChIKeyCDTFYNINTQEVGH-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.87
Rot. Bonds6

About [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 171051160) has the molecular formula C22H22F3NO6S and a molecular weight of 485.48 g/mol. Its IUPAC name is [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID171051160
Molecular FormulaC22H22F3NO6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Name[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCOC(c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)C1CCCCC1
InChIInChI=1S/C22H22F3NO6S/c1-2-31-19(13-7-4-3-5-8-13)15-11-12-17-18-14(15)9-6-10-16(18)20(27)26(21(17)28)32-33(29,30)22(23,24)25/h6,9-13,19H,2-5,7-8H2,1H3
InChIKeyCDTFYNINTQEVGH-UHFFFAOYSA-N
XLogP4.87
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-Ethylhexyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118423006
[6-[2-(4-Methoxyphenyl)ethynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118462902
(1,3-Dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968479
3-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl hexanoate
CID 122533829
4-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]but-3-yn-2-yl butanoate
CID 122533833
3-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-ynyl pentanoate
CID 122533835
[5-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate
CID 122533836
1-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oct-1-yn-3-yl acetate
CID 122533843
[1-[2-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]ethynyl]cyclohexyl] butanoate
CID 122533844
[6-(3-Butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122533845
[1,3-Dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122642327
butyl (E)-3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]prop-2-enoate
CID 126641498

Frequently Asked Questions

What is the IUPAC name of [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 171051160) is [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCOC(c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)C1CCCCC1.
What is the InChIKey of [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is CDTFYNINTQEVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO6S/c1-2-31-19(13-7-4-3-5-8-13)15-11-12-17-18-14(15)9-6-10-16(18)20(27)26(21(17)28)32-33(29,30)22(23,24)25/h6,9-13,19H,2-5,7-8H2,1H3.
What are the key properties of [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 485.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).