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

C23H17F2IO10S — CID 167060420

IUPAC1,1-difluoro-2-[[9-[4-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2ccc(Oc4ccc(I)cc4)cc2)C13
InChIInChI=1S/C23H17F2IO10S/c24-23(25,37(30,31)32)22(29)36-19-15-9-14-17(21(28)35-18(14)19)16(15)20(27)34-13-7-5-12(6-8-13)33-11-3-1-10(26)2-4-11/h1-8,14-19H,9H2,(H,30,31,32)
InChIKeyOYTFCDUVXTYQBP-UHFFFAOYSA-N
MW650.35 g/mol
LogP3.19
Rot. Bonds7

About 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

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 (PubChem CID 167060420) has the molecular formula C23H17F2IO10S and a molecular weight of 650.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-difluoro-2-[[9-[4-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
PubChem CID167060420
Molecular FormulaC23H17F2IO10S
Molecular Weight650.35 g/mol
Exact Mass649.96
IUPAC Name1,1-difluoro-2-[[9-[4-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2ccc(Oc4ccc(I)cc4)cc2)C13
InChIInChI=1S/C23H17F2IO10S/c24-23(25,37(30,31)32)22(29)36-19-15-9-14-17(21(28)35-18(14)19)16(15)20(27)34-13-7-5-12(6-8-13)33-11-3-1-10(26)2-4-11/h1-8,14-19H,9H2,(H,30,31,32)
InChIKeyOYTFCDUVXTYQBP-UHFFFAOYSA-N
XLogP3.19
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.35
LogP ≤ 53.19
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-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC2C3CC(C2OC(=O)C(F)(F)S(=O)(=O)O)C(C(=O)Oc2ccc(Oc4ccc(I)cc4)cc2)C13.
What is the InChIKey of 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?
The InChIKey is OYTFCDUVXTYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2IO10S/c24-23(25,37(30,31)32)22(29)36-19-15-9-14-17(21(28)35-18(14)19)16(15)20(27)34-13-7-5-12(6-8-13)33-11-3-1-10(26)2-4-11/h1-8,14-19H,9H2,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 650.35 g/mol, XLogP of 3.19, 7 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-(4-iodophenoxy)phenoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 167060420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).