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

C7F8O3S — CID 10041425

IUPAC(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15
InChIKeyOTTBRWDUQHDNBY-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.61
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate (PubChem CID 10041425) has the molecular formula C7F8O3S and a molecular weight of 316.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate
PubChem CID10041425
Molecular FormulaC7F8O3S
Molecular Weight316.13 g/mol
Exact Mass315.94
IUPAC Name(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15
InChIKeyOTTBRWDUQHDNBY-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.61
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-Pentafluorophenyl sulfamate
CID 11021701
2,4-Difluorophenyl trifluoromethanesulphonate
CID 15440799
m-Fluorophenyl trifluoromethanesulfonate
CID 550560
Perfluorophenyl methanesulfonate
CID 2783233
4-Fluorophenyl trifluoromethanesulfonate
CID 10977674
Bis(perfluorophenyl) sulfite
CID 13341016
Phenol, 2,3,4,5,6-pentafluoro-, potassium salt (1:1)
CID 23663640
2,3,4,5,6-Pentafluorophenyl 1-bromoethene-1-sulfonate
CID 44515753
Pentafluorophenyl vinylsulfonate
CID 2763990
Sodium pentafluorophenolate
CID 3394937
2,3,4,5,6-Pentafluorophenolate
CID 12167465
2-Fluorophenyl trifluoromethanesulphonate
CID 14043092

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate (CID 10041425) is (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate?
The InChIKey is OTTBRWDUQHDNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate?
(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate has a molecular weight of 316.13 g/mol, XLogP of 2.61, 2 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) trifluoromethanesulfonate is sourced from PubChem (CID 10041425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).