2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

C12H10F2I2O7S — CID 176838586

IUPAC2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1cc(I)c(OCC(=O)OCC(F)(F)S(=O)(=O)O)c(O)c1I
InChIInChI=1S/C12H10F2I2O7S/c1-2-6-3-7(15)11(10(18)9(6)16)22-4-8(17)23-5-12(13,14)24(19,20)21/h2-3,18H,1,4-5H2,(H,19,20,21)
InChIKeyXMFISOJQDPLIBM-UHFFFAOYSA-N
MW590.08 g/mol
LogP2.65
Rot. Bonds7

About 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 176838586) has the molecular formula C12H10F2I2O7S and a molecular weight of 590.08 g/mol. Its IUPAC name is 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID176838586
Molecular FormulaC12H10F2I2O7S
Molecular Weight590.08 g/mol
Exact Mass589.82
IUPAC Name2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESC=Cc1cc(I)c(OCC(=O)OCC(F)(F)S(=O)(=O)O)c(O)c1I
InChIInChI=1S/C12H10F2I2O7S/c1-2-6-3-7(15)11(10(18)9(6)16)22-4-8(17)23-5-12(13,14)24(19,20)21/h2-3,18H,1,4-5H2,(H,19,20,21)
InChIKeyXMFISOJQDPLIBM-UHFFFAOYSA-N
XLogP2.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.08
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid (CID 176838586) is 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is C=Cc1cc(I)c(OCC(=O)OCC(F)(F)S(=O)(=O)O)c(O)c1I.
What is the InChIKey of 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is XMFISOJQDPLIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2I2O7S/c1-2-6-3-7(15)11(10(18)9(6)16)22-4-8(17)23-5-12(13,14)24(19,20)21/h2-3,18H,1,4-5H2,(H,19,20,21).
What are the key properties of 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 590.08 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenyl-2-hydroxy-3,6-diiodophenoxy)acetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 176838586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).