[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium

C32H31F6O2S+ — CID 140915965

About [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium

[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium (PubChem CID 140915965) has the molecular formula C32H31F6O2S+ and a molecular weight of 593.65 g/mol. Its IUPAC name is [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
• PubChem CID: 140915965
• Molecular Formula: C32H31F6O2S+
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.19
• IUPAC Name: [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium
• SMILES: OC(C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C32H31F6O2S/c33-31(34,35)30(39,32(36,37)38)28(29-18-21-15-22(19-29)17-23(16-21)20-29)40-24-11-13-27(14-12-24)41(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28,39H,15-20H2/q+1
• InChIKey: YJFRMGGJJMKMNA-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?

The IUPAC name of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium (CID 140915965) is [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium.

What is the SMILES notation for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?

The canonical SMILES for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium is OC(C(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?

The InChIKey is YJFRMGGJJMKMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6O2S/c33-31(34,35)30(39,32(36,37)38)28(29-18-21-15-22(19-29)17-23(16-21)20-29)40-24-11-13-27(14-12-24)41(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28,39H,15-20H2/q+1.

What are the key properties of [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium?

[4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium has a molecular weight of 593.65 g/mol, XLogP of 8.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(1-adamantyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 140915965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).