[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium

C25H22F5O3S+ — CID 59267073

IUPAC[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H22F5O3S/c1-17-13-21(34(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)32-15-22(31)33-16-24(26,27)25(28,29)30/h3-14H,15-16H2,1-2H3/q+1
InChIKeyUOZOQFHZIVNPMK-UHFFFAOYSA-N
MW497.51 g/mol
LogP6.52
Rot. Bonds8

About [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267073) has the molecular formula C25H22F5O3S+ and a molecular weight of 497.51 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267073
Molecular FormulaC25H22F5O3S+
Molecular Weight497.51 g/mol
Exact Mass497.12
IUPAC Name[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C25H22F5O3S/c1-17-13-21(34(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)32-15-22(31)33-16-24(26,27)25(28,29)30/h3-14H,15-16H2,1-2H3/q+1
InChIKeyUOZOQFHZIVNPMK-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium 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 [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267073) is [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is UOZOQFHZIVNPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5O3S/c1-17-13-21(34(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)32-15-22(31)33-16-24(26,27)25(28,29)30/h3-14H,15-16H2,1-2H3/q+1.
What are the key properties of [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
[3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 497.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).