(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C20H6F17NO5S — CID 101255035

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H6F17NO5S/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)44(41,42)43-38-11(39)8-5-1-3-7-4-2-6-9(10(7)8)12(38)40/h1-6H
InChIKeyJVIAEJHTCBUELU-UHFFFAOYSA-N
MW695.30 g/mol
LogP6.66
Rot. Bonds9

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 101255035) has the molecular formula C20H6F17NO5S and a molecular weight of 695.30 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID101255035
Molecular FormulaC20H6F17NO5S
Molecular Weight695.30 g/mol
Exact Mass694.97
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESO=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H6F17NO5S/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)44(41,42)43-38-11(39)8-5-1-3-7-4-2-6-9(10(7)8)12(38)40/h1-6H
InChIKeyJVIAEJHTCBUELU-UHFFFAOYSA-N
XLogP6.66
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.30
LogP ≤ 56.66
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'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 101255035) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is JVIAEJHTCBUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F17NO5S/c21-13(22,15(25,26)17(29,30)19(33,34)35)14(23,24)16(27,28)18(31,32)20(36,37)44(41,42)43-38-11(39)8-5-1-3-7-4-2-6-9(10(7)8)12(38)40/h1-6H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 695.30 g/mol, XLogP of 6.66, 9 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) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 101255035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).