1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid

C8H13F5O6S — CID 87946456

IUPAC1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid
SMILESCCOC(C)(OC(C)OC(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H13F5O6S/c1-4-17-6(3,20(14,15)16)18-5(2)19-8(12,13)7(9,10)11/h5H,4H2,1-3H3,(H,14,15,16)
InChIKeyNXIHIKFQGDQHBC-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.12
Rot. Bonds7

About 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid

1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid (PubChem CID 87946456) has the molecular formula C8H13F5O6S and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid
PubChem CID87946456
Molecular FormulaC8H13F5O6S
Molecular Weight332.24 g/mol
Exact Mass332.04
IUPAC Name1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid
SMILESCCOC(C)(OC(C)OC(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H13F5O6S/c1-4-17-6(3,20(14,15)16)18-5(2)19-8(12,13)7(9,10)11/h5H,4H2,1-3H3,(H,14,15,16)
InChIKeyNXIHIKFQGDQHBC-UHFFFAOYSA-N
XLogP2.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid?
The IUPAC name of 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid (CID 87946456) is 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid is CCOC(C)(OC(C)OC(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid?
The InChIKey is NXIHIKFQGDQHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F5O6S/c1-4-17-6(3,20(14,15)16)18-5(2)19-8(12,13)7(9,10)11/h5H,4H2,1-3H3,(H,14,15,16).
What are the key properties of 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid?
1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid has a molecular weight of 332.24 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-[1-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 87946456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).