2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid

C12H12F2I2O4S — CID 170225328

IUPAC2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESC=C(C)c1cc(I)c(COCC(F)(F)S(=O)(=O)O)c(I)c1
InChIInChI=1S/C12H12F2I2O4S/c1-7(2)8-3-10(15)9(11(16)4-8)5-20-6-12(13,14)21(17,18)19/h3-4H,1,5-6H2,2H3,(H,17,18,19)
InChIKeyGILXTEUHQLUYOS-UHFFFAOYSA-N
MW544.10 g/mol
LogP3.93
Rot. Bonds6

About 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid

2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid (PubChem CID 170225328) has the molecular formula C12H12F2I2O4S and a molecular weight of 544.10 g/mol. Its IUPAC name is 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid
PubChem CID170225328
Molecular FormulaC12H12F2I2O4S
Molecular Weight544.10 g/mol
Exact Mass543.85
IUPAC Name2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid
SMILESC=C(C)c1cc(I)c(COCC(F)(F)S(=O)(=O)O)c(I)c1
InChIInChI=1S/C12H12F2I2O4S/c1-7(2)8-3-10(15)9(11(16)4-8)5-20-6-12(13,14)21(17,18)19/h3-4H,1,5-6H2,2H3,(H,17,18,19)
InChIKeyGILXTEUHQLUYOS-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 53.93
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'}

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Related Compounds

1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 170225303
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonic acid
CID 170402074
1,1,3,3,3-pentafluoro-2-(3-iodo-5-prop-1-en-2-ylphenoxy)propane-1-sulfonic acid
CID 170225284
1-tert-butyl-2-(2-iodophenyl)benzene;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173381208
1,1-difluoro-2-(5-hydroxy-2,4-diiodobenzoyl)oxyethanesulfonic acid
CID 176755639
1,1-difluoro-2-[3-iodo-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]oxyethanesulfonic acid
CID 164728165
CID 86669082
CID 86669082
2-[4-(4-ethenylphenyl)sulfonyloxy-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 177115370
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 170225281
2-[4-[2-(4-ethenylphenoxy)ethoxy]-3,5-diiodobenzoyl]oxy-1,1-difluoroethanesulfonic acid
CID 176765857

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid (CID 170225328) is 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid is C=C(C)c1cc(I)c(COCC(F)(F)S(=O)(=O)O)c(I)c1.
What is the InChIKey of 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid?
The InChIKey is GILXTEUHQLUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2I2O4S/c1-7(2)8-3-10(15)9(11(16)4-8)5-20-6-12(13,14)21(17,18)19/h3-4H,1,5-6H2,2H3,(H,17,18,19).
What are the key properties of 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid?
2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid has a molecular weight of 544.10 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-diiodo-4-prop-1-en-2-ylphenyl)methoxy]-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 170225328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).