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

C16H10F3NO5S2 — CID 118968461

IUPAC(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SC4CC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F3NO5S2/c17-16(18,19)27(23,24)25-20-14(21)10-3-1-2-9-12(26-8-4-5-8)7-6-11(13(9)10)15(20)22/h1-3,6-8H,4-5H2
InChIKeyZLHYOEZIFVAIIS-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.47
Rot. Bonds4

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

(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 118968461) has the molecular formula C16H10F3NO5S2 and a molecular weight of 417.39 g/mol. Its IUPAC name is (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID118968461
Molecular FormulaC16H10F3NO5S2
Molecular Weight417.39 g/mol
Exact Mass417.00
IUPAC Name(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SC4CC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F3NO5S2/c17-16(18,19)27(23,24)25-20-14(21)10-3-1-2-9-12(26-8-4-5-8)7-6-11(13(9)10)15(20)22/h1-3,6-8H,4-5H2
InChIKeyZLHYOEZIFVAIIS-UHFFFAOYSA-N
XLogP3.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.47
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-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 118968470
(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-[3-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]oxyphenoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 20594919
[6-[cyclohexyl(ethoxy)methyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051160
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051171
[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 145156641
[1,3-dioxo-6-(1-propan-2-yloxybutyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 171051159
[6-(dibutylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118970705
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
[4,7-bis(cyclopropylmethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 169297780

Frequently Asked Questions

What is the IUPAC name of (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 118968461) is (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3c(SC4CC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is ZLHYOEZIFVAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO5S2/c17-16(18,19)27(23,24)25-20-14(21)10-3-1-2-9-12(26-8-4-5-8)7-6-11(13(9)10)15(20)22/h1-3,6-8H,4-5H2.
What are the key properties of (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 417.39 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-cyclopropylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 118968461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).