1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

C16H11F2IO10S — CID 167058231

IUPAC1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)O)C3OC2C1C3C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C16H11F2IO10S/c17-16(18,30(23,24)25)15(22)29-12-10-7(8-9(27-10)11(12)28-14(8)21)13(20)26-6-3-1-5(19)2-4-6/h1-4,7-12H,(H,23,24,25)
InChIKeyQGMJOSXMQYEVAB-UHFFFAOYSA-N
MW560.22 g/mol
LogP0.53
Rot. Bonds5

About 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (PubChem CID 167058231) has the molecular formula C16H11F2IO10S and a molecular weight of 560.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167058231
Molecular FormulaC16H11F2IO10S
Molecular Weight560.22 g/mol
Exact Mass559.91
IUPAC Name1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)O)C3OC2C1C3C(=O)Oc1ccc(I)cc1
InChIInChI=1S/C16H11F2IO10S/c17-16(18,30(23,24)25)15(22)29-12-10-7(8-9(27-10)11(12)28-14(8)21)13(20)26-6-3-1-5(19)2-4-6/h1-4,7-12H,(H,23,24,25)
InChIKeyQGMJOSXMQYEVAB-UHFFFAOYSA-N
XLogP0.53
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
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'}

Analyze 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid with MolForge

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Related Compounds

3,3,3-Trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237590
2,3,5,6-Tetrafluoro-4-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 153471637
1,1-Difluoro-2-oxo-2-[[5-oxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonate
CID 162472039
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
1,1,3,3,3-Pentafluoro-2-[2-(4-iodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonic acid
CID 167058146
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
2-[[9-(2,4-Diiodo-6-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167058153
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
1,1-Difluoro-2-[[9-(2-methylphenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058233
1,1-Difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058302
1,1-Difluoro-2-[[9-(4-hydroxy-3,5-diiodophenoxy)carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058310
1,1-Difluoro-2-[[9-[4-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167060420

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid (CID 167058231) is 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is O=C1OC2C(OC(=O)C(F)(F)S(=O)(=O)O)C3OC2C1C3C(=O)Oc1ccc(I)cc1.
What is the InChIKey of 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
The InChIKey is QGMJOSXMQYEVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2IO10S/c17-16(18,30(23,24)25)15(22)29-12-10-7(8-9(27-10)11(12)28-14(8)21)13(20)26-6-3-1-5(19)2-4-6/h1-4,7-12H,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid has a molecular weight of 560.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[9-(4-iodophenoxy)carbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167058231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).