(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C26H32F3NO5S — CID 139517183

IUPAC(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C26H32F3NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-17-18-22-23-20(19)15-13-16-21(23)24(31)30(25(22)32)35-36(33,34)26(27,28)29/h13,15-18H,2-12,14H2,1H3
InChIKeyJBGTXJRJTZKBMT-UHFFFAOYSA-N
MW527.61 g/mol
LogP7.07
Rot. Bonds14

About (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 139517183) has the molecular formula C26H32F3NO5S and a molecular weight of 527.61 g/mol. Its IUPAC name is (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID139517183
Molecular FormulaC26H32F3NO5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC Name(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C26H32F3NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-17-18-22-23-20(19)15-13-16-21(23)24(31)30(25(22)32)35-36(33,34)26(27,28)29/h13,15-18H,2-12,14H2,1H3
InChIKeyJBGTXJRJTZKBMT-UHFFFAOYSA-N
XLogP7.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;methane;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 159428376
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
2-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]oxy-6-octoxybenzo[de]isoquinoline-1,3-dione
CID 162608149
[6-[3-(hexanoylamino)prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 122533848
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
CID 118490597
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182061
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 139517183) is (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCCCCCCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is JBGTXJRJTZKBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-17-18-22-23-20(19)15-13-16-21(23)24(31)30(25(22)32)35-36(33,34)26(27,28)29/h13,15-18H,2-12,14H2,1H3.
What are the key properties of (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 527.61 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 139517183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).