2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C13H11F5O6S — CID 58363913

IUPAC2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H11F5O6S/c1-2-8-3-5-9(6-4-8)24-10(19)7-23-11(12(14,15)16)13(17,18)25(20,21)22/h2-6,11H,1,7H2,(H,20,21,22)
InChIKeyAXYDECAVVUXWNL-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.66
Rot. Bonds7

About 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58363913) has the molecular formula C13H11F5O6S and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58363913
Molecular FormulaC13H11F5O6S
Molecular Weight390.28 g/mol
Exact Mass390.02
IUPAC Name2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C13H11F5O6S/c1-2-8-3-5-9(6-4-8)24-10(19)7-23-11(12(14,15)16)13(17,18)25(20,21)22/h2-6,11H,1,7H2,(H,20,21,22)
InChIKeyAXYDECAVVUXWNL-UHFFFAOYSA-N
XLogP2.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58363913) is 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is C=Cc1ccc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is AXYDECAVVUXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5O6S/c1-2-8-3-5-9(6-4-8)24-10(19)7-23-11(12(14,15)16)13(17,18)25(20,21)22/h2-6,11H,1,7H2,(H,20,21,22).
What are the key properties of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 390.28 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58363913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).