1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate

C8H6F5O7S- — CID 59222729

IUPAC1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H7F5O7S/c1-2-4(14)19-3-5(15)20-6(7(9,10)11)8(12,13)21(16,17)18/h2,6H,1,3H2,(H,16,17,18)/p-1
InChIKeyHEJWOIGQPFXICS-UHFFFAOYSA-M
MW341.19 g/mol
LogP0.33
Rot. Bonds6

About 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate (PubChem CID 59222729) has the molecular formula C8H6F5O7S- and a molecular weight of 341.19 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
PubChem CID59222729
Molecular FormulaC8H6F5O7S-
Molecular Weight341.19 g/mol
Exact Mass340.98
IUPAC Name1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate
SMILESC=CC(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H7F5O7S/c1-2-4(14)19-3-5(15)20-6(7(9,10)11)8(12,13)21(16,17)18/h2,6H,1,3H2,(H,16,17,18)/p-1
InChIKeyHEJWOIGQPFXICS-UHFFFAOYSA-M
XLogP0.33
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate (CID 59222729) is 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate is C=CC(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate?
The InChIKey is HEJWOIGQPFXICS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7F5O7S/c1-2-4(14)19-3-5(15)20-6(7(9,10)11)8(12,13)21(16,17)18/h2,6H,1,3H2,(H,16,17,18)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate has a molecular weight of 341.19 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2-prop-2-enoyloxyacetyl)oxypropane-1-sulfonate is sourced from PubChem (CID 59222729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).