1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid

C11H9F5O4S — CID 89304396

IUPAC1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
SMILESC=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H9F5O4S/c1-7(8-5-3-2-4-6-8)20-9(10(12,13)14)11(15,16)21(17,18)19/h2-6,9H,1H2,(H,17,18,19)
InChIKeySFGHVMLBSJLIJC-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.09
Rot. Bonds5

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

1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid (PubChem CID 89304396) has the molecular formula C11H9F5O4S and a molecular weight of 332.25 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
PubChem CID89304396
Molecular FormulaC11H9F5O4S
Molecular Weight332.25 g/mol
Exact Mass332.01
IUPAC Name1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid
SMILESC=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H9F5O4S/c1-7(8-5-3-2-4-6-8)20-9(10(12,13)14)11(15,16)21(17,18)19/h2-6,9H,1H2,(H,17,18,19)
InChIKeySFGHVMLBSJLIJC-UHFFFAOYSA-N
XLogP3.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)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-(1-phenylethenoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid (CID 89304396) is 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid is C=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid?
The InChIKey is SFGHVMLBSJLIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O4S/c1-7(8-5-3-2-4-6-8)20-9(10(12,13)14)11(15,16)21(17,18)19/h2-6,9H,1H2,(H,17,18,19).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid has a molecular weight of 332.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(1-phenylethenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 89304396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).