(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

C21H22F3NO5S2 — CID 89182061

IUPAC(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H22F3NO5S2/c1-2-3-4-5-6-7-11-31-15-12-14-9-8-10-16-18(14)17(13-15)20(27)25(19(16)26)30-32(28,29)21(22,23)24/h8-10,12-13H,2-7,11H2,1H3
InChIKeyAYPXQXHTACHUIB-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.67
Rot. Bonds10

About (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate

(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 89182061) has the molecular formula C21H22F3NO5S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID89182061
Molecular FormulaC21H22F3NO5S2
Molecular Weight489.54 g/mol
Exact Mass489.09
IUPAC Name(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESCCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C21H22F3NO5S2/c1-2-3-4-5-6-7-11-31-15-12-14-9-8-10-16-18(14)17(13-15)20(27)25(19(16)26)30-32(28,29)21(22,23)24/h8-10,12-13H,2-7,11H2,1H3
InChIKeyAYPXQXHTACHUIB-UHFFFAOYSA-N
XLogP5.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 89182061) is (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is CCCCCCCCSc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is AYPXQXHTACHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S2/c1-2-3-4-5-6-7-11-31-15-12-14-9-8-10-16-18(14)17(13-15)20(27)25(19(16)26)30-32(28,29)21(22,23)24/h8-10,12-13H,2-7,11H2,1H3.
What are the key properties of (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 489.54 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 89182061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).