1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid

C6H7F5O5S — CID 89086600

IUPAC1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OCC1CO1)C(F)(F)F
InChIInChI=1S/C6H7F5O5S/c7-5(8,9)4(16-2-3-1-15-3)6(10,11)17(12,13)14/h3-4H,1-2H2,(H,12,13,14)
InChIKeyIKXVVYVRYYIYHR-UHFFFAOYSA-N
MW286.17 g/mol
LogP0.81
Rot. Bonds5

About 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid (PubChem CID 89086600) has the molecular formula C6H7F5O5S and a molecular weight of 286.17 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
PubChem CID89086600
Molecular FormulaC6H7F5O5S
Molecular Weight286.17 g/mol
Exact Mass285.99
IUPAC Name1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(OCC1CO1)C(F)(F)F
InChIInChI=1S/C6H7F5O5S/c7-5(8,9)4(16-2-3-1-15-3)6(10,11)17(12,13)14/h3-4H,1-2H2,(H,12,13,14)
InChIKeyIKXVVYVRYYIYHR-UHFFFAOYSA-N
XLogP0.81
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid 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-(oxiran-2-ylmethoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid (CID 89086600) is 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(OCC1CO1)C(F)(F)F.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid?
The InChIKey is IKXVVYVRYYIYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O5S/c7-5(8,9)4(16-2-3-1-15-3)6(10,11)17(12,13)14/h3-4H,1-2H2,(H,12,13,14).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid has a molecular weight of 286.17 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 89086600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).