(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H6F9NO5S — CID 87241225

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F9NO5S/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)31-26-11(27)8-5-1-3-7-4-2-6-9(10(7)8)12(26)28/h1-6H
InChIKeyLDQBXAADVARGKQ-UHFFFAOYSA-N
MW495.28 g/mol
LogP4.12
Rot. Bonds5

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87241225) has the molecular formula C16H6F9NO5S and a molecular weight of 495.28 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87241225
Molecular FormulaC16H6F9NO5S
Molecular Weight495.28 g/mol
Exact Mass494.98
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F9NO5S/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)31-26-11(27)8-5-1-3-7-4-2-6-9(10(7)8)12(26)28/h1-6H
InChIKeyLDQBXAADVARGKQ-UHFFFAOYSA-N
XLogP4.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87241225) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LDQBXAADVARGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F9NO5S/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)31-26-11(27)8-5-1-3-7-4-2-6-9(10(7)8)12(26)28/h1-6H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 495.28 g/mol, XLogP of 4.12, 5 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) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87241225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).