(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate

C8H2BrF5O3S — CID 44515753

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate
SMILESC=C(Br)S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2BrF5O3S/c1-2(9)18(15,16)17-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
InChIKeyPLQAIYAFGNMORF-UHFFFAOYSA-N
MW353.06 g/mol
LogP2.96
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate

(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate (PubChem CID 44515753) has the molecular formula C8H2BrF5O3S and a molecular weight of 353.06 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate
PubChem CID44515753
Molecular FormulaC8H2BrF5O3S
Molecular Weight353.06 g/mol
Exact Mass351.88
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate
SMILESC=C(Br)S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2BrF5O3S/c1-2(9)18(15,16)17-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
InChIKeyPLQAIYAFGNMORF-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.06
LogP ≤ 52.96
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

Pentafluorophenyl Trifluoromethanesulfonate
CID 10041425
2,4-Difluorophenyl trifluoromethanesulphonate
CID 15440799
Perfluorophenyl methanesulfonate
CID 2783233
Pentafluorophenyl vinylsulfonate
CID 2763990
2,3,4,5,6-Pentafluorophenyl 1-ethanesulfonate
CID 2783105
(2,3,4,5,6-Pentafluorophenyl) 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonate
CID 10027424
(2,3,4,5,6-Pentafluorophenyl) 2-(1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexoxy)-1,1,2,2-tetrafluoroethanesulfonate
CID 10032355
2,3-Difluorophenyl trifluoromethanesulfonate
CID 21893386
(2,3,4,5,6-Pentafluorophenyl) 2,2,2-trifluoroethanesulfonate
CID 23067829
2,3,4,5,6-Pentafluorophenyl 1-propanesulfonate
CID 23067830
(2,3,5,6-Tetrafluorophenyl) methanesulfonate
CID 42635043
(2,3,6-Trifluorophenyl) trifluoromethanesulfonate
CID 58006004

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate (CID 44515753) is (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate is C=C(Br)S(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate?
The InChIKey is PLQAIYAFGNMORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF5O3S/c1-2(9)18(15,16)17-8-6(13)4(11)3(10)5(12)7(8)14/h1H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 1-bromoethenesulfonate has a molecular weight of 353.06 g/mol, XLogP of 2.96, 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) 1-bromoethenesulfonate is sourced from PubChem (CID 44515753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).