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

C13H6F3NO4S — CID 59687858

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO4S/c14-13(15,16)22(20)21-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyPGKLOBVBSXAUIU-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.55
Rot. Bonds2

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate (PubChem CID 59687858) has the molecular formula C13H6F3NO4S and a molecular weight of 329.25 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate
PubChem CID59687858
Molecular FormulaC13H6F3NO4S
Molecular Weight329.25 g/mol
Exact Mass329.00
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)C(F)(F)F
InChIInChI=1S/C13H6F3NO4S/c14-13(15,16)22(20)21-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
InChIKeyPGKLOBVBSXAUIU-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate (CID 59687858) is (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)C(F)(F)F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate?
The InChIKey is PGKLOBVBSXAUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO4S/c14-13(15,16)22(20)21-17-11(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) trifluoromethanesulfinate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate has a molecular weight of 329.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfinate is sourced from PubChem (CID 59687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).