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

C17H15F2IO10S — CID 167058093

IUPAC1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2C(C(=O)Oc3ccc(O)c(I)c3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H15F2IO10S/c1-6-4-8-11(14(22)28-7-2-3-10(21)9(20)5-7)15(23)29-12(6)13(8)30-16(24)17(18,19)31(25,26)27/h2-3,5-6,8,11-13,21H,4H2,1H3,(H,25,26,27)
InChIKeyBQGAGFZNDYYVEX-UHFFFAOYSA-N
MW576.26 g/mol
LogP1.49
Rot. Bonds5

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

1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058093) has the molecular formula C17H15F2IO10S and a molecular weight of 576.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-(4-hydroxy-3-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-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058093
Molecular FormulaC17H15F2IO10S
Molecular Weight576.26 g/mol
Exact Mass575.94
IUPAC Name1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid
SMILESCC1CC2C(C(=O)Oc3ccc(O)c(I)c3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C17H15F2IO10S/c1-6-4-8-11(14(22)28-7-2-3-10(21)9(20)5-7)15(23)29-12(6)13(8)30-16(24)17(18,19)31(25,26)27/h2-3,5-6,8,11-13,21H,4H2,1H3,(H,25,26,27)
InChIKeyBQGAGFZNDYYVEX-UHFFFAOYSA-N
XLogP1.49
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[4-(4-hydroxy-3-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-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid (CID 167058093) is 1,1-difluoro-2-[[4-(4-hydroxy-3-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-hydroxy-3-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-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid is CC1CC2C(C(=O)Oc3ccc(O)c(I)c3)C(=O)OC1C2OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is BQGAGFZNDYYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2IO10S/c1-6-4-8-11(14(22)28-7-2-3-10(21)9(20)5-7)15(23)29-12(6)13(8)30-16(24)17(18,19)31(25,26)27/h2-3,5-6,8,11-13,21H,4H2,1H3,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 576.26 g/mol, XLogP of 1.49, 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-[[4-(4-hydroxy-3-iodophenoxy)carbonyl-7-methyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).