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

C13H7F3N2O5S — CID 138457047

IUPAC(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESNc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C13H7F3N2O5S/c14-13(15,16)24(21,22)23-18-11(19)8-3-1-2-6-4-7(17)5-9(10(6)8)12(18)20/h1-5H,17H2
InChIKeyGOCIHJJGIBUNTO-UHFFFAOYSA-N
MW360.27 g/mol
LogP1.80
Rot. Bonds2

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

(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 138457047) has the molecular formula C13H7F3N2O5S and a molecular weight of 360.27 g/mol. Its IUPAC name is (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
PubChem CID138457047
Molecular FormulaC13H7F3N2O5S
Molecular Weight360.27 g/mol
Exact Mass360.00
IUPAC Name(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
SMILESNc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O
InChIInChI=1S/C13H7F3N2O5S/c14-13(15,16)24(21,22)23-18-11(19)8-3-1-2-6-4-7(17)5-9(10(6)8)12(18)20/h1-5H,17H2
InChIKeyGOCIHJJGIBUNTO-UHFFFAOYSA-N
XLogP1.80
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate (CID 138457047) is (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is Nc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O.
What is the InChIKey of (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is GOCIHJJGIBUNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O5S/c14-13(15,16)24(21,22)23-18-11(19)8-3-1-2-6-4-7(17)5-9(10(6)8)12(18)20/h1-5H,17H2.
What are the key properties of (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate?
(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 360.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 138457047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).