[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate

C17H19F6O2PS — CID 141276897

IUPAC[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate
SMILESCC(=O)Oc1ccc(C([SH2+])Cc2ccc(C)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H18O2S.F6P/c1-12-3-5-14(6-4-12)11-17(20)15-7-9-16(10-8-15)19-13(2)18;1-7(2,3,4,5)6/h3-10,17,20H,11H2,1-2H3;/q;-1/p+1
InChIKeyIIUIFLLFMHSLCB-UHFFFAOYSA-O
MW432.37 g/mol
LogP6.60
Rot. Bonds4

About [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate

[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate (PubChem CID 141276897) has the molecular formula C17H19F6O2PS and a molecular weight of 432.37 g/mol. Its IUPAC name is [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate.

Molecular Properties

Compound Name[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate
PubChem CID141276897
Molecular FormulaC17H19F6O2PS
Molecular Weight432.37 g/mol
Exact Mass432.07
IUPAC Name[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate
SMILESCC(=O)Oc1ccc(C([SH2+])Cc2ccc(C)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H18O2S.F6P/c1-12-3-5-14(6-4-12)11-17(20)15-7-9-16(10-8-15)19-13(2)18;1-7(2,3,4,5)6/h3-10,17,20H,11H2,1-2H3;/q;-1/p+1
InChIKeyIIUIFLLFMHSLCB-UHFFFAOYSA-O
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.60
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate?
The IUPAC name of [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate (CID 141276897) is [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate.
What is the SMILES notation for [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate?
The canonical SMILES for [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate is CC(=O)Oc1ccc(C([SH2+])Cc2ccc(C)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate?
The InChIKey is IIUIFLLFMHSLCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18O2S.F6P/c1-12-3-5-14(6-4-12)11-17(20)15-7-9-16(10-8-15)19-13(2)18;1-7(2,3,4,5)6/h3-10,17,20H,11H2,1-2H3;/q;-1/p+1.
What are the key properties of [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate?
[1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate has a molecular weight of 432.37 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyloxyphenyl)-2-(4-methylphenyl)ethyl]sulfanium hexafluorophosphate is sourced from PubChem (CID 141276897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).