[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C20H16F3NO6S — CID 122642327

IUPAC[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCOCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO6S/c1-2-11-29-12-4-3-6-13-9-10-16-17-14(13)7-5-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h5,7-10H,2,4,11-12H2,1H3
InChIKeyZFFSXEYGPSLREU-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.39
Rot. Bonds6

About [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 122642327) has the molecular formula C20H16F3NO6S and a molecular weight of 455.41 g/mol. Its IUPAC name is [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID122642327
Molecular FormulaC20H16F3NO6S
Molecular Weight455.41 g/mol
Exact Mass455.07
IUPAC Name[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCOCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO6S/c1-2-11-29-12-4-3-6-13-9-10-16-17-14(13)7-5-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h5,7-10H,2,4,11-12H2,1H3
InChIKeyZFFSXEYGPSLREU-UHFFFAOYSA-N
XLogP3.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 122642327) is [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCOCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is ZFFSXEYGPSLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO6S/c1-2-11-29-12-4-3-6-13-9-10-16-17-14(13)7-5-8-15(17)18(25)24(19(16)26)30-31(27,28)20(21,22)23/h5,7-10H,2,4,11-12H2,1H3.
What are the key properties of [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 455.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(4-propoxybut-1-ynyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122642327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).