[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium

C26H14F17O3S2+ — CID 87293619

About [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium

[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium (PubChem CID 87293619) has the molecular formula C26H14F17O3S2+ and a molecular weight of 761.50 g/mol. Its IUPAC name is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
• PubChem CID: 87293619
• Molecular Formula: C26H14F17O3S2+
• Molecular Weight: 761.50 g/mol
• Exact Mass: 761.01
• IUPAC Name: [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium
• SMILES: O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)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/C26H14F17O3S2/c27-19(28,21(31,32)23(35,36)25(39,40)41)20(29,30)22(33,34)24(37,38)26(42,43)48(44,45)46-15-11-13-18(14-12-15)47(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1
• InChIKey: KEOANPLSGIQVOD-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.50
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium?

The IUPAC name of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium (CID 87293619) is [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium.

What is the SMILES notation for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium?

The canonical SMILES for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium is O=S(=O)(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)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 [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium?

The InChIKey is KEOANPLSGIQVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F17O3S2/c27-19(28,21(31,32)23(35,36)25(39,40)41)20(29,30)22(33,34)24(37,38)26(42,43)48(44,45)46-15-11-13-18(14-12-15)47(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14H/q+1.

What are the key properties of [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium?

[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium has a molecular weight of 761.50 g/mol, XLogP of 9.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 87293619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).