[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C26H10F6N2O11S2 — CID 20594918

IUPAC[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(Oc4ccc5c6c(cccc46)C(=O)N(OS(=O)(=O)C(F)(F)F)C5=O)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H10F6N2O11S2/c27-25(28,29)46(39,40)44-33-21(35)13-5-1-3-11-17(9-7-15(19(11)13)23(33)37)43-18-10-8-16-20-12(18)4-2-6-14(20)22(36)34(24(16)38)45-47(41,42)26(30,31)32/h1-10H
InChIKeyKXUXWOUBDKPYPA-UHFFFAOYSA-N
MW704.49 g/mol
LogP4.54
Rot. Bonds6

About [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 20594918) has the molecular formula C26H10F6N2O11S2 and a molecular weight of 704.49 g/mol. Its IUPAC name is [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID20594918
Molecular FormulaC26H10F6N2O11S2
Molecular Weight704.49 g/mol
Exact Mass703.96
IUPAC Name[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(Oc4ccc5c6c(cccc46)C(=O)N(OS(=O)(=O)C(F)(F)F)C5=O)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H10F6N2O11S2/c27-25(28,29)46(39,40)44-33-21(35)13-5-1-3-11-17(9-7-15(19(11)13)23(33)37)43-18-10-8-16-20-12(18)4-2-6-14(20)22(36)34(24(16)38)45-47(41,42)26(30,31)32/h1-10H
InChIKeyKXUXWOUBDKPYPA-UHFFFAOYSA-N
XLogP4.54
TPSA170.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

6-[1,3-dioxo-6-[[4-(trifluoromethyl)phenyl]methoxy]benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
CID 164623697
2-Ethyl-6-(4-fluorophenoxy)benzo[de]isoquinoline-1,3-dione
CID 102339742
4-Phenoxy-1,8-naphthalimide
CID 122429678
[6-[3-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
2-Benzyloxy-5-fluoro-6-methoxy-benzo[de]isoquinoline-1,3-dione
CID 22623901
[5,8-Bis(ethenoxy)-4-ethoxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 87407659
[1,3-Dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182033
[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
[6-[2-(2-Methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182123
[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
[6-[2-(2-Methoxyethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 89183154

Frequently Asked Questions

What is the IUPAC name of [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 20594918) is [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(Oc4ccc5c6c(cccc46)C(=O)N(OS(=O)(=O)C(F)(F)F)C5=O)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is KXUXWOUBDKPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F6N2O11S2/c27-25(28,29)46(39,40)44-33-21(35)13-5-1-3-11-17(9-7-15(19(11)13)23(33)37)43-18-10-8-16-20-12(18)4-2-6-14(20)22(36)34(24(16)38)45-47(41,42)26(30,31)32/h1-10H.
What are the key properties of [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 704.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxy-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 20594918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).