1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium

C26H15F17O4S2 — CID 22023924

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium (PubChem CID 22023924) has the molecular formula C26H15F17O4S2 and a molecular weight of 778.50 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
• PubChem CID: 22023924
• Molecular Formula: C26H15F17O4S2
• Molecular Weight: 778.50 g/mol
• Exact Mass: 778.01
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium
• SMILES: 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.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H14OS.C8HF17O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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/h1-14H;(H,26,27,28)
• InChIKey: GEXDWEXUQHYONU-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 77.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.50
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium (CID 22023924) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium is 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.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?

The InChIKey is GEXDWEXUQHYONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS.C8HF17O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;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/h1-14H;(H,26,27,28).

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium has a molecular weight of 778.50 g/mol, XLogP of 8.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;(4-hydroxyphenyl)-diphenylsulfanium is sourced from PubChem (CID 22023924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).