[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C20H16F3NO6S — CID 122533845

IUPAC[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10H,2-3,11-12H2,1H3
InChIKeyJFIYQKHAUDULRS-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.39
Rot. Bonds6

About [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 122533845) has the molecular formula C20H16F3NO6S and a molecular weight of 455.41 g/mol. Its IUPAC name is [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID122533845
Molecular FormulaC20H16F3NO6S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Name[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10H,2-3,11-12H2,1H3
InChIKeyJFIYQKHAUDULRS-UHFFFAOYSA-N
XLogP3.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxynaphthalimide triflate
CID 5102534
2-Butoxy-benzo[de]isoquinoline-1,3-dione
CID 2843403
N-Nonafluorobutanesulfonyloxy-1,8-naphthalimide
CID 87241225
2-[[(Perfluorooctyl)sulfonyl]oxy]-1H-benz[de]isoquinoline-1,3(2H)-dione
CID 101255035
N-trifluoromethylsulfonyl-1,8-naphthalimide
CID 85750659
2-[2-[1,3-Dioxo-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzo[de]isoquinolin-2-yl]ethoxy]ethyl methanesulfonate
CID 134939976
[5,7,12,14-Tetraoxo-13-(trifluoromethylsulfonyloxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl] trifluoromethanesulfonate
CID 20594917
2-(2,2,2-Trifluoroethoxy)benzo[de]isoquinoline-1,3-dione
CID 20686257
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
CID 22947349
[1,3-Dioxo-6-[2-tri(propan-2-yl)silylethynyl]benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 58435915
2-[2-(1,3-Dioxobenzo[de]isoquinolin-2-yl)oxysulfonyl-2,2-difluoroacetyl]oxyethyl 2-methylprop-2-enoate
CID 59172861
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate
CID 59687858

Frequently Asked Questions

What is the IUPAC name of [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 122533845) is [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCOCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is JFIYQKHAUDULRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO6S/c1-2-3-11-29-12-5-6-13-9-10-16-17-14(13)7-4-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h4,7-10H,2-3,11-12H2,1H3.
What are the key properties of [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 455.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-butoxyprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122533845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).