2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C12H9F5I2O4S — CID 170225281

IUPAC2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1I
InChIInChI=1S/C12H9F5I2O4S/c1-5(2)7-3-6(18)4-8(9(7)19)23-10(11(13,14)15)12(16,17)24(20,21)22/h3-4,10H,1H2,2H3,(H,20,21,22)
InChIKeyFZXXUMCPINRHIV-UHFFFAOYSA-N
MW598.06 g/mol
LogP4.72
Rot. Bonds5

About 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 170225281) has the molecular formula C12H9F5I2O4S and a molecular weight of 598.06 g/mol. Its IUPAC name is 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID170225281
Molecular FormulaC12H9F5I2O4S
Molecular Weight598.06 g/mol
Exact Mass597.82
IUPAC Name2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1I
InChIInChI=1S/C12H9F5I2O4S/c1-5(2)7-3-6(18)4-8(9(7)19)23-10(11(13,14)15)12(16,17)24(20,21)22/h3-4,10H,1H2,2H3,(H,20,21,22)
InChIKeyFZXXUMCPINRHIV-UHFFFAOYSA-N
XLogP4.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.06
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-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 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 170225281) is 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is C=C(C)c1cc(I)cc(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1I.
What is the InChIKey of 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is FZXXUMCPINRHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5I2O4S/c1-5(2)7-3-6(18)4-8(9(7)19)23-10(11(13,14)15)12(16,17)24(20,21)22/h3-4,10H,1H2,2H3,(H,20,21,22).
What are the key properties of 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 598.06 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 170225281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).