[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

C25H20F7O3S+ — CID 59267084

IUPAC[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F7O3S/c26-23(27,24(28,29)25(30,31)32)15-16-34-22(33)17-35-18-11-13-21(14-12-18)36(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-17H2/q+1
InChIKeyMANPKBRAXHSZFI-UHFFFAOYSA-N
MW533.49 g/mol
LogP6.93
Rot. Bonds10

About [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 59267084) has the molecular formula C25H20F7O3S+ and a molecular weight of 533.49 g/mol. Its IUPAC name is [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID59267084
Molecular FormulaC25H20F7O3S+
Molecular Weight533.49 g/mol
Exact Mass533.10
IUPAC Name[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20F7O3S/c26-23(27,24(28,29)25(30,31)32)15-16-34-22(33)17-35-18-11-13-21(14-12-18)36(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-17H2/q+1
InChIKeyMANPKBRAXHSZFI-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 56.93
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-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 59267084) is [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is MANPKBRAXHSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7O3S/c26-23(27,24(28,29)25(30,31)32)15-16-34-22(33)17-35-18-11-13-21(14-12-18)36(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-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 533.49 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3,4,4,5,5,5-heptafluoropentoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 59267084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).