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

C23H18F5O3S+ — CID 59267083

IUPAC[4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H18F5O3S/c24-22(25,23(26,27)28)16-31-21(29)15-30-17-11-13-20(14-12-17)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/q+1
InChIKeyPDAKXTVQTANZOU-UHFFFAOYSA-N
MW469.45 g/mol
LogP5.90
Rot. Bonds8

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

[4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267083) has the molecular formula C23H18F5O3S+ and a molecular weight of 469.45 g/mol. Its IUPAC name is [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
PubChem CID59267083
Molecular FormulaC23H18F5O3S+
Molecular Weight469.45 g/mol
Exact Mass469.09
IUPAC Name[4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H18F5O3S/c24-22(25,23(26,27)28)16-31-21(29)15-30-17-11-13-20(14-12-17)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/q+1
InChIKeyPDAKXTVQTANZOU-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.45
LogP ≤ 55.90
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-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium (CID 59267083) is [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is PDAKXTVQTANZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5O3S/c24-22(25,23(26,27)28)16-31-21(29)15-30-17-11-13-20(14-12-17)32(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14H,15-16H2/q+1.
What are the key properties of [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium?
[4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 469.45 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).