1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C17H13F2IO9S — CID 167058232

IUPAC1,1-difluoro-2-[[9-(3-iodophenoxy)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)Oc2cccc(I)c2)C13
InChIInChI=1S/C17H13F2IO9S/c18-17(19,30(24,25)26)16(23)29-13-9-5-8-11(15(22)28-12(8)13)10(9)14(21)27-7-3-1-2-6(20)4-7/h1-4,8-13H,5H2,(H,24,25,26)
InChIKeyBGEUEKREPIEJSH-UHFFFAOYSA-N
MW558.25 g/mol
LogP1.40
Rot. Bonds5

About 1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058232) has the molecular formula C17H13F2IO9S and a molecular weight of 558.25 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(3-iodophenoxy)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-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058232
Molecular FormulaC17H13F2IO9S
Molecular Weight558.25 g/mol
Exact Mass557.93
IUPAC Name1,1-difluoro-2-[[9-(3-iodophenoxy)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)Oc2cccc(I)c2)C13
InChIInChI=1S/C17H13F2IO9S/c18-17(19,30(24,25)26)16(23)29-13-9-5-8-11(15(22)28-12(8)13)10(9)14(21)27-7-3-1-2-6(20)4-7/h1-4,8-13H,5H2,(H,24,25,26)
InChIKeyBGEUEKREPIEJSH-UHFFFAOYSA-N
XLogP1.40
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-iodophenoxy)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-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058232) is 1,1-difluoro-2-[[9-(3-iodophenoxy)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-(3-iodophenoxy)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-(3-iodophenoxy)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)Oc2cccc(I)c2)C13.
What is the InChIKey of 1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is BGEUEKREPIEJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2IO9S/c18-17(19,30(24,25)26)16(23)29-13-9-5-8-11(15(22)28-12(8)13)10(9)14(21)27-7-3-1-2-6(20)4-7/h1-4,8-13H,5H2,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 558.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[9-(3-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).