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

C10H6F5O6S- — CID 58040805

IUPAC2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
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)/p-1
InChIKeyNFVCWJHQACMPEN-UHFFFAOYSA-M
MW349.21 g/mol
LogP0.85
Rot. Bonds6

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

2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate (PubChem CID 58040805) has the molecular formula C10H6F5O6S- and a molecular weight of 349.21 g/mol. Its IUPAC name is 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate.

Molecular Properties

Compound Name2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
PubChem CID58040805
Molecular FormulaC10H6F5O6S-
Molecular Weight349.21 g/mol
Exact Mass348.98
IUPAC Name2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate
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)/p-1
InChIKeyNFVCWJHQACMPEN-UHFFFAOYSA-M
XLogP0.85
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]ethanesulfonate?
The IUPAC name of 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate (CID 58040805) is 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate.
What is the SMILES notation for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
The canonical SMILES for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate 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]ethanesulfonate?
The InChIKey is NFVCWJHQACMPEN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate?
2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate has a molecular weight of 349.21 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]ethanesulfonate is sourced from PubChem (CID 58040805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).