1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C17H12F2I2O10S — CID 167058090

IUPAC1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2cc(I)c(O)cc2I)C13
InChIInChI=1S/C17H12F2I2O10S/c18-17(19,32(26,27)28)16(25)31-13-5-1-4-11(15(24)30-12(4)13)10(5)14(23)29-9-3-6(20)8(22)2-7(9)21/h2-5,10-13,22H,1H2,(H,26,27,28)
InChIKeyRRKVNIJHIBAGCZ-UHFFFAOYSA-N
MW700.14 g/mol
LogP1.71
Rot. Bonds5

About 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058090) has the molecular formula C17H12F2I2O10S and a molecular weight of 700.14 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058090
Molecular FormulaC17H12F2I2O10S
Molecular Weight700.14 g/mol
Exact Mass699.82
IUPAC Name1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2cc(I)c(O)cc2I)C13
InChIInChI=1S/C17H12F2I2O10S/c18-17(19,32(26,27)28)16(25)31-13-5-1-4-11(15(24)30-12(4)13)10(5)14(23)29-9-3-6(20)8(22)2-7(9)21/h2-5,10-13,22H,1H2,(H,26,27,28)
InChIKeyRRKVNIJHIBAGCZ-UHFFFAOYSA-N
XLogP1.71
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.14
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058090) is 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2cc(I)c(O)cc2I)C13.
What is the InChIKey of 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is RRKVNIJHIBAGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2I2O10S/c18-17(19,32(26,27)28)16(25)31-13-5-1-4-11(15(24)30-12(4)13)10(5)14(23)29-9-3-6(20)8(22)2-7(9)21/h2-5,10-13,22H,1H2,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 700.14 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[9-(4-hydroxy-2,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).