1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid

C17H15F2IO9S — CID 167058151

IUPAC1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2C(C(=O)Oc3ccc(I)cc3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H15F2IO9S/c1-7-6-10-11(14(21)27-9-4-2-8(20)3-5-9)15(22)28-12(7)13(10)29-16(23)17(18,19)30(24,25)26/h2-5,7,10-13H,6H2,1H3,(H,24,25,26)
InChIKeyGJBFWRYJVKAZBI-UHFFFAOYSA-N
MW560.27 g/mol
LogP1.79
Rot. Bonds5

About 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058151) has the molecular formula C17H15F2IO9S and a molecular weight of 560.27 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058151
Molecular FormulaC17H15F2IO9S
Molecular Weight560.27 g/mol
Exact Mass559.94
IUPAC Name1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2C(C(=O)Oc3ccc(I)cc3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H15F2IO9S/c1-7-6-10-11(14(21)27-9-4-2-8(20)3-5-9)15(22)28-12(7)13(10)29-16(23)17(18,19)30(24,25)26/h2-5,7,10-13H,6H2,1H3,(H,24,25,26)
InChIKeyGJBFWRYJVKAZBI-UHFFFAOYSA-N
XLogP1.79
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid (CID 167058151) is 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid is CC1CC2C(C(=O)Oc3ccc(I)cc3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is GJBFWRYJVKAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IO9S/c1-7-6-10-11(14(21)27-9-4-2-8(20)3-5-9)15(22)28-12(7)13(10)29-16(23)17(18,19)30(24,25)26/h2-5,7,10-13H,6H2,1H3,(H,24,25,26).
What are the key properties of 1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 560.27 g/mol, XLogP of 1.79, 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-[[4-(4-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).