2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium

C26H24F6O5S2 — CID 86665359

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C8H11F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h1-14H;4H,1-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyLIUJAXDYXMILNI-UHFFFAOYSA-M
MW594.60 g/mol
LogP6.57
Rot. Bonds6

About 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium

2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium (PubChem CID 86665359) has the molecular formula C26H24F6O5S2 and a molecular weight of 594.60 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium
PubChem CID86665359
Molecular FormulaC26H24F6O5S2
Molecular Weight594.60 g/mol
Exact Mass594.10
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14FS.C8H11F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h1-14H;4H,1-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyLIUJAXDYXMILNI-UHFFFAOYSA-M
XLogP6.57
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.60
LogP ≤ 56.57
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium (CID 86665359) is 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium is CC(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 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium?
The InChIKey is LIUJAXDYXMILNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FS.C8H11F5O5S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h1-14H;4H,1-3H3,(H,15,16,17)/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium?
2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium has a molecular weight of 594.60 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 86665359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).