[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C20H16F3NO7S — CID 145156641

About [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 145156641) has the molecular formula C20H16F3NO7S and a molecular weight of 471.41 g/mol. Its IUPAC name is [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
• PubChem CID: 145156641
• Molecular Formula: C20H16F3NO7S
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.06
• IUPAC Name: [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(O)C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
• InChI: InChI=1S/C20H16F3NO7S/c1-19(2,3)30-15(25)10-8-11-7-9-14-16-12(11)5-4-6-13(16)17(26)24(18(14)27)31-32(28,29)20(21,22)23/h4-7,9,15,25H,1-3H3
• InChIKey: VACMOKFOLGYLEB-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?

The IUPAC name of [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 145156641) is [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(O)C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.

What is the InChIKey of [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?

The InChIKey is VACMOKFOLGYLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO7S/c1-19(2,3)30-15(25)10-8-11-7-9-14-16-12(11)5-4-6-13(16)17(26)24(18(14)27)31-32(28,29)20(21,22)23/h4-7,9,15,25H,1-3H3.

What are the key properties of [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?

[6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 471.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-hydroxy-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 145156641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).