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

C22H16F8O4S2 — CID 86609524

IUPAC1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.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)/q+1;/p-1
InChIKeyNKMPBLYLDBYTFZ-UHFFFAOYSA-M
MW560.48 g/mol
LogP6.37
Rot. Bonds7

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

1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium (PubChem CID 86609524) has the molecular formula C22H16F8O4S2 and a molecular weight of 560.48 g/mol. Its IUPAC name is 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium
PubChem CID86609524
Molecular FormulaC22H16F8O4S2
Molecular Weight560.48 g/mol
Exact Mass560.04
IUPAC Name1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium
SMILESO=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.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)/q+1;/p-1
InChIKeyNKMPBLYLDBYTFZ-UHFFFAOYSA-M
XLogP6.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylphosphanium
CID 159148591
potassium (2R)-1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 141152926
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
2-(4-diphenylsulfoniophenoxy)-1,1,1,3,3-pentafluoropropane-2-sulfonate
CID 87186528
1-methyl-1H-imidazol-1-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 143274476
2-(4-diphenylsulfonio-2-hydroxyphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 162423175
phosphanium 1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
CID 87619719
4-(2,2-dimethylpropanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 158907215
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328
1,1,2-trifluoro-4-[4-[phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfonio]phenoxy]butane-1-sulfonate
CID 162423152
2-benzoyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
CID 87124121
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium (CID 86609524) is 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium is O=S(=O)([O-])C(F)(F)C(F)OC(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium?
The InChIKey is NKMPBLYLDBYTFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.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)/q+1;/p-1.
What are the key properties of 1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium?
1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate;triphenylsulfanium has a molecular weight of 560.48 g/mol, XLogP of 6.37, 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;triphenylsulfanium is sourced from PubChem (CID 86609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).