2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid

C9H7F5O5S — CID 21129061

IUPAC2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid
SMILESO=S(=O)(O)COCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O5S/c10-4-5(11)7(13)9(8(14)6(4)12)19-2-1-18-3-20(15,16)17/h1-3H2,(H,15,16,17)
InChIKeyHFZXXOIRRMCNHT-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.62
Rot. Bonds6

About 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid

2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid (PubChem CID 21129061) has the molecular formula C9H7F5O5S and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid
PubChem CID21129061
Molecular FormulaC9H7F5O5S
Molecular Weight322.21 g/mol
Exact Mass321.99
IUPAC Name2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid
SMILESO=S(=O)(O)COCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F5O5S/c10-4-5(11)7(13)9(8(14)6(4)12)19-2-1-18-3-20(15,16)17/h1-3H2,(H,15,16,17)
InChIKeyHFZXXOIRRMCNHT-UHFFFAOYSA-N
XLogP1.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid (CID 21129061) is 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid is O=S(=O)(O)COCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid?
The InChIKey is HFZXXOIRRMCNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O5S/c10-4-5(11)7(13)9(8(14)6(4)12)19-2-1-18-3-20(15,16)17/h1-3H2,(H,15,16,17).
What are the key properties of 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid?
2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid has a molecular weight of 322.21 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenoxy)ethoxymethanesulfonic acid is sourced from PubChem (CID 21129061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).