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

C32H14F6N2O12S2 — CID 20594919

IUPAC[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(Oc4cccc(Oc5ccc6c7c(cccc57)C(=O)N(OS(=O)(=O)C(F)(F)F)C6=O)c4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C32H14F6N2O12S2/c33-31(34,35)53(45,46)51-39-27(41)19-8-2-6-17-23(12-10-21(25(17)19)29(39)43)49-15-4-1-5-16(14-15)50-24-13-11-22-26-18(24)7-3-9-20(26)28(42)40(30(22)44)52-54(47,48)32(36,37)38/h1-14H
InChIKeyPGVDEGKFTVIPMB-UHFFFAOYSA-N
MW796.59 g/mol
LogP6.33
Rot. Bonds8

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

[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 20594919) has the molecular formula C32H14F6N2O12S2 and a molecular weight of 796.59 g/mol. Its IUPAC name is [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID20594919
Molecular FormulaC32H14F6N2O12S2
Molecular Weight796.59 g/mol
Exact Mass795.99
IUPAC Name[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(Oc4cccc(Oc5ccc6c7c(cccc57)C(=O)N(OS(=O)(=O)C(F)(F)F)C6=O)c4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C32H14F6N2O12S2/c33-31(34,35)53(45,46)51-39-27(41)19-8-2-6-17-23(12-10-21(25(17)19)29(39)43)49-15-4-1-5-16(14-15)50-24-13-11-22-26-18(24)7-3-9-20(26)28(42)40(30(22)44)52-54(47,48)32(36,37)38/h1-14H
InChIKeyPGVDEGKFTVIPMB-UHFFFAOYSA-N
XLogP6.33
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 20594919) is [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(Oc4cccc(Oc5ccc6c7c(cccc57)C(=O)N(OS(=O)(=O)C(F)(F)F)C6=O)c4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is PGVDEGKFTVIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F6N2O12S2/c33-31(34,35)53(45,46)51-39-27(41)19-8-2-6-17-23(12-10-21(25(17)19)29(39)43)49-15-4-1-5-16(14-15)50-24-13-11-22-26-18(24)7-3-9-20(26)28(42)40(30(22)44)52-54(47,48)32(36,37)38/h1-14H.
What are the key properties of [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 796.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 20594919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).