2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid

C10H7F5O6S — CID 58040806

IUPAC2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O6S/c11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19/h1-3H2,(H,17,18,19)
InChIKeyNFVCWJHQACMPEN-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.19
Rot. Bonds6

About 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid

2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid (PubChem CID 58040806) has the molecular formula C10H7F5O6S and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid
PubChem CID58040806
Molecular FormulaC10H7F5O6S
Molecular Weight350.22 g/mol
Exact Mass349.99
IUPAC Name2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O6S/c11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19/h1-3H2,(H,17,18,19)
InChIKeyNFVCWJHQACMPEN-UHFFFAOYSA-N
XLogP1.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid (CID 58040806) is 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid is O=C(CS(=O)(=O)O)OCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid?
The InChIKey is NFVCWJHQACMPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O6S/c11-5-6(12)8(14)10(9(15)7(5)13)21-2-1-20-4(16)3-22(17,18)19/h1-3H2,(H,17,18,19).
What are the key properties of 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid?
2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid has a molecular weight of 350.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58040806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).