(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C19H12F9NO6S — CID 118968473

IUPAC(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C19H12F9NO6S/c1-2-6-34-10-7-9-4-3-5-11-13(9)12(8-10)15(31)29(14(11)30)35-36(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5,7-8H,2,6H2,1H3
InChIKeyKNNWETLZYBDIQQ-UHFFFAOYSA-N
MW553.36 g/mol
LogP4.91
Rot. Bonds8

About (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 118968473) has the molecular formula C19H12F9NO6S and a molecular weight of 553.36 g/mol. Its IUPAC name is (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID118968473
Molecular FormulaC19H12F9NO6S
Molecular Weight553.36 g/mol
Exact Mass553.02
IUPAC Name(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O
InChIInChI=1S/C19H12F9NO6S/c1-2-6-34-10-7-9-4-3-5-11-13(9)12(8-10)15(31)29(14(11)30)35-36(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5,7-8H,2,6H2,1H3
InChIKeyKNNWETLZYBDIQQ-UHFFFAOYSA-N
XLogP4.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 118968473) is (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCOc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C2=O.
What is the InChIKey of (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KNNWETLZYBDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9NO6S/c1-2-6-34-10-7-9-4-3-5-11-13(9)12(8-10)15(31)29(14(11)30)35-36(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h3-5,7-8H,2,6H2,1H3.
What are the key properties of (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 553.36 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-propoxybenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 118968473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).