(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C16H14F3NO6SSi — CID 142376884

IUPAC(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H14F3NO6SSi/c1-28(2,3)25-10-7-9-5-4-6-11-13(9)12(8-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h4-8H,1-3H3
InChIKeyVXZSAPNUVYJNQU-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.43
Rot. Bonds4

About (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 142376884) has the molecular formula C16H14F3NO6SSi and a molecular weight of 433.44 g/mol. Its IUPAC name is (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID142376884
Molecular FormulaC16H14F3NO6SSi
Molecular Weight433.44 g/mol
Exact Mass433.03
IUPAC Name(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESC[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C16H14F3NO6SSi/c1-28(2,3)25-10-7-9-5-4-6-11-13(9)12(8-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h4-8H,1-3H3
InChIKeyVXZSAPNUVYJNQU-UHFFFAOYSA-N
XLogP3.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.43
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'}

Analyze (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 142376884) is (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is C[Si](C)(C)Oc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is VXZSAPNUVYJNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO6SSi/c1-28(2,3)25-10-7-9-5-4-6-11-13(9)12(8-10)15(22)20(14(11)21)26-27(23,24)16(17,18)19/h4-8H,1-3H3.
What are the key properties of (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 433.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-trimethylsilyloxybenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 142376884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).