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

C19H18F3NO6S — CID 171051171

IUPAC[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H18F3NO6S/c1-3-4-10-28-11(2)12-8-9-15-16-13(12)6-5-7-14(16)17(24)23(18(15)25)29-30(26,27)19(20,21)22/h5-9,11H,3-4,10H2,1-2H3
InChIKeyKGLNJHLJGJHHEI-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.09
Rot. Bonds7

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

[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 171051171) has the molecular formula C19H18F3NO6S and a molecular weight of 445.42 g/mol. Its IUPAC name is [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID171051171
Molecular FormulaC19H18F3NO6S
Molecular Weight445.42 g/mol
Exact Mass445.08
IUPAC Name[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCCOC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C19H18F3NO6S/c1-3-4-10-28-11(2)12-8-9-15-16-13(12)6-5-7-14(16)17(24)23(18(15)25)29-30(26,27)19(20,21)22/h5-9,11H,3-4,10H2,1-2H3
InChIKeyKGLNJHLJGJHHEI-UHFFFAOYSA-N
XLogP4.09
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.09
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 [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 171051171) is [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCCOC(C)c1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is KGLNJHLJGJHHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6S/c1-3-4-10-28-11(2)12-8-9-15-16-13(12)6-5-7-14(16)17(24)23(18(15)25)29-30(26,27)19(20,21)22/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 445.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-butoxyethyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171051171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).