(4-fluorophenyl)-diphenylsulfanium;propanoate

C21H19FO2S — CID 159057475

IUPAC(4-fluorophenyl)-diphenylsulfanium;propanoate
SMILESCCC(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C3H6O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3(4)5/h1-14H;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyJYARGTQWXHAAPK-UHFFFAOYSA-M
MW354.45 g/mol
LogP4.07
Rot. Bonds4

About (4-fluorophenyl)-diphenylsulfanium;propanoate

(4-fluorophenyl)-diphenylsulfanium;propanoate (PubChem CID 159057475) has the molecular formula C21H19FO2S and a molecular weight of 354.45 g/mol. Its IUPAC name is (4-fluorophenyl)-diphenylsulfanium;propanoate.

Molecular Properties

Compound Name(4-fluorophenyl)-diphenylsulfanium;propanoate
PubChem CID159057475
Molecular FormulaC21H19FO2S
Molecular Weight354.45 g/mol
Exact Mass354.11
IUPAC Name(4-fluorophenyl)-diphenylsulfanium;propanoate
SMILESCCC(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C3H6O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3(4)5/h1-14H;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyJYARGTQWXHAAPK-UHFFFAOYSA-M
XLogP4.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-diphenylsulfanium;propanoate?
The IUPAC name of (4-fluorophenyl)-diphenylsulfanium;propanoate (CID 159057475) is (4-fluorophenyl)-diphenylsulfanium;propanoate.
What is the SMILES notation for (4-fluorophenyl)-diphenylsulfanium;propanoate?
The canonical SMILES for (4-fluorophenyl)-diphenylsulfanium;propanoate is CCC(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl)-diphenylsulfanium;propanoate?
The InChIKey is JYARGTQWXHAAPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C3H6O2/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-3(4)5/h1-14H;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)-diphenylsulfanium;propanoate?
(4-fluorophenyl)-diphenylsulfanium;propanoate has a molecular weight of 354.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-diphenylsulfanium;propanoate is sourced from PubChem (CID 159057475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).