(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate

C8H2F8O3S — CID 23067829

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2F8O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)1-8(14,15)16/h1H2
InChIKeyWGOFXBWVSWITRV-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.65
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate

(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate (PubChem CID 23067829) has the molecular formula C8H2F8O3S and a molecular weight of 330.15 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate
PubChem CID23067829
Molecular FormulaC8H2F8O3S
Molecular Weight330.15 g/mol
Exact Mass329.96
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2F8O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)1-8(14,15)16/h1H2
InChIKeyWGOFXBWVSWITRV-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Phenyl nonafluorobutane-1-sulfonate
CID 429733
Pentafluorophenyl Trifluoromethanesulfonate
CID 10041425
2,4-Difluorophenyl trifluoromethanesulphonate
CID 15440799
Perfluorophenyl methanesulfonate
CID 2783233
2,3,4,5,6-Pentafluorophenyl 1-bromoethene-1-sulfonate
CID 44515753
Pentafluorophenyl vinylsulfonate
CID 2763990
2,3,4,5,6-Pentafluorophenyl 1-ethanesulfonate
CID 2783105
2,3,4,5,6-Pentafluorophenyl 2,3,4,5,6-pentafluorobenzenesulfonate
CID 15064543
(2,3,4,5,6-Pentafluorophenyl) 3-oxohexane-1-sulfonate
CID 25197439
(2,3,4,5,6-Pentafluorophenyl) 3-oxobutane-1-sulfonate
CID 25197578
(4-Fluorophenyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 102516577
(2,3,4,5,6-Pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
CID 10027424

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate (CID 23067829) is (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate?
The InChIKey is WGOFXBWVSWITRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F8O3S/c9-2-3(10)5(12)7(6(13)4(2)11)19-20(17,18)1-8(14,15)16/h1H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate has a molecular weight of 330.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 23067829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).