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

C13H6F3NO5S — CID 5102534

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyLWHOMMCIJIJIGV-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.22
Rot. Bonds2

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 5102534) has the molecular formula C13H6F3NO5S and a molecular weight of 345.25 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID5102534
Molecular FormulaC13H6F3NO5S
Molecular Weight345.25 g/mol
Exact Mass344.99
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyLWHOMMCIJIJIGV-UHFFFAOYSA-N
XLogP2.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 5102534) is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is LWHOMMCIJIJIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 345.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 5102534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).