(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate

C25H20F6O5S2 — CID 86665358

IUPAC(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C7H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-14H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyIDVAVTGPFUWFRW-UHFFFAOYSA-M
MW578.55 g/mol
LogP6.10
Rot. Bonds7

About (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate

(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate (PubChem CID 86665358) has the molecular formula C25H20F6O5S2 and a molecular weight of 578.55 g/mol. Its IUPAC name is (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
PubChem CID86665358
Molecular FormulaC25H20F6O5S2
Molecular Weight578.55 g/mol
Exact Mass578.07
IUPAC Name(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C7H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-14H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyIDVAVTGPFUWFRW-UHFFFAOYSA-M
XLogP6.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The IUPAC name of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate (CID 86665358) is (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate.
What is the SMILES notation for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The canonical SMILES for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
The InChIKey is IDVAVTGPFUWFRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C7H7F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-14H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate?
(4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate has a molecular weight of 578.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate is sourced from PubChem (CID 86665358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).