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

C20H16F3NO5S — CID 153316626

IUPAC[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCC(C)C#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO5S/c1-3-5-12(2)8-9-13-10-14-6-4-7-15-17(14)16(11-13)19(26)24(18(15)25)29-30(27,28)20(21,22)23/h4,6-7,10-12H,3,5H2,1-2H3
InChIKeyJZNBJFMTUXDWHX-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.00
Rot. Bonds4

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

[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 153316626) has the molecular formula C20H16F3NO5S and a molecular weight of 439.41 g/mol. Its IUPAC name is [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID153316626
Molecular FormulaC20H16F3NO5S
Molecular Weight439.41 g/mol
Exact Mass439.07
IUPAC Name[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESCCCC(C)C#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C20H16F3NO5S/c1-3-5-12(2)8-9-13-10-14-6-4-7-15-17(14)16(11-13)19(26)24(18(15)25)29-30(27,28)20(21,22)23/h4,6-7,10-12H,3,5H2,1-2H3
InChIKeyJZNBJFMTUXDWHX-UHFFFAOYSA-N
XLogP4.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 153316626) is [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CCCC(C)C#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is JZNBJFMTUXDWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO5S/c1-3-5-12(2)8-9-13-10-14-6-4-7-15-17(14)16(11-13)19(26)24(18(15)25)29-30(27,28)20(21,22)23/h4,6-7,10-12H,3,5H2,1-2H3.
What are the key properties of [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 439.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylhex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153316626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).