2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid

C12H10F2I2O5S — CID 170225303

IUPAC2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=C(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(I)c1I
InChIInChI=1S/C12H10F2I2O5S/c1-6(2)7-3-4-8(10(16)9(7)15)11(17)21-5-12(13,14)22(18,19)20/h3-4H,1,5H2,2H3,(H,18,19,20)
InChIKeySJPYZMQWXVOXDI-UHFFFAOYSA-N
MW558.08 g/mol
LogP3.57
Rot. Bonds5

About 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid

2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 170225303) has the molecular formula C12H10F2I2O5S and a molecular weight of 558.08 g/mol. Its IUPAC name is 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID170225303
Molecular FormulaC12H10F2I2O5S
Molecular Weight558.08 g/mol
Exact Mass557.83
IUPAC Name2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid
SMILESC=C(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(I)c1I
InChIInChI=1S/C12H10F2I2O5S/c1-6(2)7-3-4-8(10(16)9(7)15)11(17)21-5-12(13,14)22(18,19)20/h3-4H,1,5H2,2H3,(H,18,19,20)
InChIKeySJPYZMQWXVOXDI-UHFFFAOYSA-N
XLogP3.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid (CID 170225303) is 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid is C=C(C)c1ccc(C(=O)OCC(F)(F)S(=O)(=O)O)c(I)c1I.
What is the InChIKey of 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is SJPYZMQWXVOXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2I2O5S/c1-6(2)7-3-4-8(10(16)9(7)15)11(17)21-5-12(13,14)22(18,19)20/h3-4H,1,5H2,2H3,(H,18,19,20).
What are the key properties of 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 558.08 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diiodo-4-prop-1-en-2-ylbenzoyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 170225303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).