benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

C20H8F17NO5S — CID 87143881

About benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (PubChem CID 87143881) has the molecular formula C20H8F17NO5S and a molecular weight of 697.32 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.

Molecular Properties

• Compound Name: benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
• PubChem CID: 87143881
• Molecular Formula: C20H8F17NO5S
• Molecular Weight: 697.32 g/mol
• Exact Mass: 696.99
• IUPAC Name: benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
• SMILES: O=C1NC(=O)c2cccc3cccc1c23.O=S(=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
• InChI: InChI=1S/C12H7NO2.C8HF17O3S/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-6H,(H,13,14,15);(H,26,27,28)
• InChIKey: NIOXUFSORZXKSY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.32
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?

The IUPAC name of benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid (CID 87143881) is benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid.

What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?

The canonical SMILES for benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid is O=C1NC(=O)c2cccc3cccc1c23.O=S(=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 benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?

The InChIKey is NIOXUFSORZXKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.C8HF17O3S/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-6H,(H,13,14,15);(H,26,27,28).

What are the key properties of benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid?

benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid has a molecular weight of 697.32 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzo[de]isoquinoline-1,3-dione;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 87143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).