[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate

C14H13F6OPS2 — CID 142605531

IUPAC[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H12OS2.F6P/c1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14;1-7(2,3,4,5)6/h2-9,16H,1H3;/q;-1/p+1
InChIKeyGXPBCUASTBGSDJ-UHFFFAOYSA-O
MW406.35 g/mol
LogP6.79
Rot. Bonds3

About [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate

[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate (PubChem CID 142605531) has the molecular formula C14H13F6OPS2 and a molecular weight of 406.35 g/mol. Its IUPAC name is [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Name[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
PubChem CID142605531
Molecular FormulaC14H13F6OPS2
Molecular Weight406.35 g/mol
Exact Mass406.00
IUPAC Name[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate
SMILESCC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C14H12OS2.F6P/c1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14;1-7(2,3,4,5)6/h2-9,16H,1H3;/q;-1/p+1
InChIKeyGXPBCUASTBGSDJ-UHFFFAOYSA-O
XLogP6.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 153490171
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
1-[4-(4-iodophenyl)sulfanylphenyl]ethanone
CID 71026335
tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 44622255
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
1-(4-aminosulfanylphenyl)ethanone;ethane
CID 142198565
4-(4-acetylphenyl)sulfanylbenzenesulfonic acid
CID 172764103
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
(2,3,4,5,6-pentafluorophenyl)boranuide;tris[4-(4-acetylphenyl)sulfanylphenyl]sulfanium
CID 159763192
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate?
The IUPAC name of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate (CID 142605531) is [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate.
What is the SMILES notation for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate?
The canonical SMILES for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate is CC(=O)c1ccc(Sc2ccc([SH2+])cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate?
The InChIKey is GXPBCUASTBGSDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12OS2.F6P/c1-10(15)11-2-6-13(7-3-11)17-14-8-4-12(16)5-9-14;1-7(2,3,4,5)6/h2-9,16H,1H3;/q;-1/p+1.
What are the key properties of [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate?
[4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate has a molecular weight of 406.35 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetylphenyl)sulfanylphenyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 142605531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).