(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate

C10H13F6O2PS — CID 23024554

IUPAC(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate
SMILESCC(=O)Oc1ccc([S+](C)C)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H13O2S.F6P/c1-8(11)12-9-4-6-10(7-5-9)13(2)3;1-7(2,3,4,5)6/h4-7H,1-3H3;/q+1;-1
InChIKeyNLLAQXPHWVMHMS-UHFFFAOYSA-N
MW342.24 g/mol
LogP5.23
Rot. Bonds2

About (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate

(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate (PubChem CID 23024554) has the molecular formula C10H13F6O2PS and a molecular weight of 342.24 g/mol. Its IUPAC name is (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate.

Molecular Properties

Compound Name(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate
PubChem CID23024554
Molecular FormulaC10H13F6O2PS
Molecular Weight342.24 g/mol
Exact Mass342.03
IUPAC Name(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate
SMILESCC(=O)Oc1ccc([S+](C)C)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C10H13O2S.F6P/c1-8(11)12-9-4-6-10(7-5-9)13(2)3;1-7(2,3,4,5)6/h4-7H,1-3H3;/q+1;-1
InChIKeyNLLAQXPHWVMHMS-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.24
LogP ≤ 55.23
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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Related Compounds

[4-(2-acetamidoacetyl)oxyphenyl]-dimethylsulfanium
CID 101017921
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(4-chlorophenyl) acetate
CID 13410
(4-methylphenyl) acetate;zinc
CID 159589232
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
phenyl acetate;hydroiodide
CID 172788123
(4-carbonochloridoylphenyl) acetate
CID 2756254
[4-(dimethylamino)phenyl] acetate
CID 586356
[4-(4-methylsulfanylphenyl)phenyl] acetate
CID 143021486
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
CID 167628772
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate?
The IUPAC name of (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate (CID 23024554) is (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate.
What is the SMILES notation for (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate?
The canonical SMILES for (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate is CC(=O)Oc1ccc([S+](C)C)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate?
The InChIKey is NLLAQXPHWVMHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O2S.F6P/c1-8(11)12-9-4-6-10(7-5-9)13(2)3;1-7(2,3,4,5)6/h4-7H,1-3H3;/q+1;-1.
What are the key properties of (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate?
(4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate has a molecular weight of 342.24 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl)-dimethylsulfanium hexafluorophosphate is sourced from PubChem (CID 23024554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).