(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C20H12F3NO5S2 — CID 118968470

IUPAC(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H12F3NO5S2/c21-20(22,23)31(27,28)29-24-18(25)14-8-4-7-13-16(10-9-15(17(13)14)19(24)26)30-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeySMKJWEFKGAUCHA-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.51
Rot. Bonds5

About (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 118968470) has the molecular formula C20H12F3NO5S2 and a molecular weight of 467.45 g/mol. Its IUPAC name is (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID118968470
Molecular FormulaC20H12F3NO5S2
Molecular Weight467.45 g/mol
Exact Mass467.01
IUPAC Name(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H12F3NO5S2/c21-20(22,23)31(27,28)29-24-18(25)14-8-4-7-13-16(10-9-15(17(13)14)19(24)26)30-11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeySMKJWEFKGAUCHA-UHFFFAOYSA-N
XLogP4.51
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 89182059
[6-[2-(2-ethoxyethoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 89182064
(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968461
[6-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 145156641
[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051160
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824

Frequently Asked Questions

What is the IUPAC name of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 118968470) is (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3c(SCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is SMKJWEFKGAUCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO5S2/c21-20(22,23)31(27,28)29-24-18(25)14-8-4-7-13-16(10-9-15(17(13)14)19(24)26)30-11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 467.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118968470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).