diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium

C33H31F6O4S+ — CID 140915939

About diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium

diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium (PubChem CID 140915939) has the molecular formula C33H31F6O4S+ and a molecular weight of 637.66 g/mol. Its IUPAC name is diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium
• PubChem CID: 140915939
• Molecular Formula: C33H31F6O4S+
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.18
• IUPAC Name: diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium
• SMILES: O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(Oc4ccc([S+](c5ccccc5)c5ccccc5)cc4)(C3)C1)C2
• InChI: InChI=1S/C33H31F6O4S/c34-32(35,36)31(41,33(37,38)39)21-42-28(40)29-16-22-15-23(17-29)19-30(18-22,20-29)43-24-11-13-27(14-12-24)44(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,22-23,41H,15-21H2/q+1
• InChIKey: OSSUNBVUHBSCLT-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	7.90
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'}

Frequently Asked Questions

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

The IUPAC name of diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium (CID 140915939) is diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium.

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

The canonical SMILES for diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium is O=C(OCC(O)(C(F)(F)F)C(F)(F)F)C12CC3CC(CC(Oc4ccc([S+](c5ccccc5)c5ccccc5)cc4)(C3)C1)C2.

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

The InChIKey is OSSUNBVUHBSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F6O4S/c34-32(35,36)31(41,33(37,38)39)21-42-28(40)29-16-22-15-23(17-29)19-30(18-22,20-29)43-24-11-13-27(14-12-24)44(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,22-23,41H,15-21H2/q+1.

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

diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium has a molecular weight of 637.66 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[4-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonyl-1-adamantyl]oxy]phenyl]sulfanium is sourced from PubChem (CID 140915939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).