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

C24H20F5O3S+ — CID 59267091

IUPAC[4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H20F5O3S/c25-23(26,24(27,28)29)15-16-31-22(30)17-32-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-17H2/q+1
InChIKeyRUNCJLKFNSJACK-UHFFFAOYSA-N
MW483.48 g/mol
LogP6.29
Rot. Bonds9

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

[4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267091) has the molecular formula C24H20F5O3S+ and a molecular weight of 483.48 g/mol. Its IUPAC name is [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267091
Molecular FormulaC24H20F5O3S+
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name[4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)F
InChIInChI=1S/C24H20F5O3S/c25-23(26,24(27,28)29)15-16-31-22(30)17-32-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-17H2/q+1
InChIKeyRUNCJLKFNSJACK-UHFFFAOYSA-N
XLogP6.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.29
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 [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267091) is [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is RUNCJLKFNSJACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5O3S/c25-23(26,24(27,28)29)15-16-31-22(30)17-32-18-11-13-21(14-12-18)33(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-17H2/q+1.
What are the key properties of [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 483.48 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(3,3,4,4,4-pentafluorobutoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).