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

C8H5F5O3S — CID 2783105

IUPAC(2,3,4,5,6-pentafluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O3S/c1-2-17(14,15)16-8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3
InChIKeyJVWDCZRRFOAOPI-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.11
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) ethanesulfonate (PubChem CID 2783105) has the molecular formula C8H5F5O3S and a molecular weight of 276.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) ethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) ethanesulfonate
PubChem CID2783105
Molecular FormulaC8H5F5O3S
Molecular Weight276.18 g/mol
Exact Mass275.99
IUPAC Name(2,3,4,5,6-pentafluorophenyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O3S/c1-2-17(14,15)16-8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3
InChIKeyJVWDCZRRFOAOPI-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) ethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) ethanesulfonate (CID 2783105) is (2,3,4,5,6-pentafluorophenyl) ethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) ethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) ethanesulfonate is CCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) ethanesulfonate?
The InChIKey is JVWDCZRRFOAOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O3S/c1-2-17(14,15)16-8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) ethanesulfonate?
(2,3,4,5,6-pentafluorophenyl) ethanesulfonate has a molecular weight of 276.18 g/mol, XLogP of 2.11, 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) ethanesulfonate is sourced from PubChem (CID 2783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).