[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C17H16F3NO6SSi — CID 142376921

IUPAC[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C17H16F3NO6SSi/c1-4-29(2,3)26-11-8-10-6-5-7-12-14(10)13(9-11)16(23)21(15(12)22)27-28(24,25)17(18,19)20/h5-9H,4H2,1-3H3
InChIKeyKWRQWVWLYBAROK-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.82
Rot. Bonds5

About [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 142376921) has the molecular formula C17H16F3NO6SSi and a molecular weight of 447.46 g/mol. Its IUPAC name is [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID142376921
Molecular FormulaC17H16F3NO6SSi
Molecular Weight447.46 g/mol
Exact Mass447.04
IUPAC Name[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCC[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C17H16F3NO6SSi/c1-4-29(2,3)26-11-8-10-6-5-7-12-14(10)13(9-11)16(23)21(15(12)22)27-28(24,25)17(18,19)20/h5-9H,4H2,1-3H3
InChIKeyKWRQWVWLYBAROK-UHFFFAOYSA-N
XLogP3.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[8-(Piperidine-1-carbonyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 132837547
(2-Hydroxy-1,3-dioxobenzo[de]isoquinolin-5-yl) trifluoromethanesulfonate
CID 15896247
[5-(2-Ethoxyethoxy)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182049
[5-[2-(2-Methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182065
[5-[2-(2-Methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 89183148
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) sulfite
CID 91243268
(5-Cyclopropyloxy-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968454
(1,3-Dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118968473
(1,3-Dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968479
(1,3-Dioxo-5-propoxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968480
(1,3-Dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 118968490
(1,3-Dioxo-5-propan-2-yloxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
CID 118968512

Frequently Asked Questions

What is the IUPAC name of [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 142376921) is [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CC[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is KWRQWVWLYBAROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO6SSi/c1-4-29(2,3)26-11-8-10-6-5-7-12-14(10)13(9-11)16(23)21(15(12)22)27-28(24,25)17(18,19)20/h5-9H,4H2,1-3H3.
What are the key properties of [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 447.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[ethyl(dimethyl)silyl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142376921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).