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

C24H20F5O3S+ — CID 59267087

IUPAC[2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F5O3S/c1-17-14-18(31-15-22(30)32-16-23(25,26)24(27,28)29)12-13-21(17)33(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3/q+1
InChIKeyOQHKBEKSKIUTKQ-UHFFFAOYSA-N
MW483.48 g/mol
LogP6.21
Rot. Bonds8

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

[2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267087) has the molecular formula C24H20F5O3S+ and a molecular weight of 483.48 g/mol. Its IUPAC name is [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267087
Molecular FormulaC24H20F5O3S+
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name[2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F5O3S/c1-17-14-18(31-15-22(30)32-16-23(25,26)24(27,28)29)12-13-21(17)33(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3/q+1
InChIKeyOQHKBEKSKIUTKQ-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.21
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267087) is [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is Cc1cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is OQHKBEKSKIUTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5O3S/c1-17-14-18(31-15-22(30)32-16-23(25,26)24(27,28)29)12-13-21(17)33(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3/q+1.
What are the key properties of [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
[2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 483.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).