1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium

C22H17F8O4PS — CID 159148591

IUPAC1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H2F8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h1-15H;1H,(H,13,14,15)
InChIKeyKIZKUSLAUIDUFN-UHFFFAOYSA-N
MW560.40 g/mol
LogP4.77
Rot. Bonds7

About 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium

1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium (PubChem CID 159148591) has the molecular formula C22H17F8O4PS and a molecular weight of 560.40 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium
PubChem CID159148591
Molecular FormulaC22H17F8O4PS
Molecular Weight560.40 g/mol
Exact Mass560.05
IUPAC Name1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H2F8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h1-15H;1H,(H,13,14,15)
InChIKeyKIZKUSLAUIDUFN-UHFFFAOYSA-N
XLogP4.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium?
The IUPAC name of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium (CID 159148591) is 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium.
What is the SMILES notation for 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium?
The canonical SMILES for 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium is O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium?
The InChIKey is KIZKUSLAUIDUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C4H2F8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(2(6,7)17(13,14)15)16-4(11,12)3(8,9)10/h1-15H;1H,(H,13,14,15).
What are the key properties of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium?
1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium has a molecular weight of 560.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium is sourced from PubChem (CID 159148591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).