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

C22H17F6O2S+ — CID 140802475

IUPACdiphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESOC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H17F6O2S/c23-21(24,25)20(29,22(26,27)28)15-30-16-11-13-19(14-12-16)31(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,29H,15H2/q+1
InChIKeyBOXOWVWDWYPUCJ-UHFFFAOYSA-N
MW459.43 g/mol
LogP6.02
Rot. Bonds6

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

diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 140802475) has the molecular formula C22H17F6O2S+ and a molecular weight of 459.43 g/mol. Its IUPAC name is diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

Compound Namediphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
PubChem CID140802475
Molecular FormulaC22H17F6O2S+
Molecular Weight459.43 g/mol
Exact Mass459.08
IUPAC Namediphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
SMILESOC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H17F6O2S/c23-21(24,25)20(29,22(26,27)28)15-30-16-11-13-19(14-12-16)31(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,29H,15H2/q+1
InChIKeyBOXOWVWDWYPUCJ-UHFFFAOYSA-N
XLogP6.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The IUPAC name of diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 140802475) is diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.
What is the SMILES notation for diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The canonical SMILES for diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is OC(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
The InChIKey is BOXOWVWDWYPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6O2S/c23-21(24,25)20(29,22(26,27)28)15-30-16-11-13-19(14-12-16)31(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,29H,15H2/q+1.
What are the key properties of diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?
diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 459.43 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 140802475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).