(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate

C35H36F8O5S2 — CID 159315142

About (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate

(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate (PubChem CID 159315142) has the molecular formula C35H36F8O5S2 and a molecular weight of 752.79 g/mol. Its IUPAC name is (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate.

Molecular Properties

• Compound Name: (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate
• PubChem CID: 159315142
• Molecular Formula: C35H36F8O5S2
• Molecular Weight: 752.79 g/mol
• Exact Mass: 752.19
• IUPAC Name: (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate
• SMILES: Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C19H17S.C16H20F8O5S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;17-13(18,14(19,20)29-15(21,22)16(23,24)30(26,27)28)2-1-11-4-9-3-10(5-11)7-12(25,6-9)8-11/h2-15H,1H3;9-10,25H,1-8H2,(H,26,27,28)/q+1;/p-1
• InChIKey: LDAROIGOWQQGIF-UHFFFAOYSA-M
• XLogP: 9.16
• TPSA: 86.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate?

The IUPAC name of (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate (CID 159315142) is (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate.

What is the SMILES notation for (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate?

The canonical SMILES for (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate?

The InChIKey is LDAROIGOWQQGIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C16H20F8O5S/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;17-13(18,14(19,20)29-15(21,22)16(23,24)30(26,27)28)2-1-11-4-9-3-10(5-11)7-12(25,6-9)8-11/h2-15H,1H3;9-10,25H,1-8H2,(H,26,27,28)/q+1;/p-1.

What are the key properties of (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate?

(4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate has a molecular weight of 752.79 g/mol, XLogP of 9.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl)-diphenylsulfanium;1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-4-(3-hydroxy-1-adamantyl)butoxy]ethanesulfonate is sourced from PubChem (CID 159315142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).