1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

C19H15F2I3O9S — CID 167058154

IUPAC1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESCc1c(I)c(I)c(C)c(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1I
InChIInChI=1S/C19H15F2I3O9S/c1-4-10(22)11(23)5(2)13(12(4)24)31-16(25)9-7-3-6-8(9)17(26)32-14(6)15(7)33-18(27)19(20,21)34(28,29)30/h6-9,14-15H,3H2,1-2H3,(H,28,29,30)
InChIKeyWPOAUHKNVZQOJS-UHFFFAOYSA-N
MW838.09 g/mol
LogP3.22
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (PubChem CID 167058154) has the molecular formula C19H15F2I3O9S and a molecular weight of 838.09 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
PubChem CID167058154
Molecular FormulaC19H15F2I3O9S
Molecular Weight838.09 g/mol
Exact Mass837.75
IUPAC Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESCc1c(I)c(I)c(C)c(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1I
InChIInChI=1S/C19H15F2I3O9S/c1-4-10(22)11(23)5(2)13(12(4)24)31-16(25)9-7-3-6-8(9)17(26)32-14(6)15(7)33-18(27)19(20,21)34(28,29)30/h6-9,14-15H,3H2,1-2H3,(H,28,29,30)
InChIKeyWPOAUHKNVZQOJS-UHFFFAOYSA-N
XLogP3.22
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.09
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (CID 167058154) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is Cc1c(I)c(I)c(C)c(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(F)(F)S(=O)(=O)O)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The InChIKey is WPOAUHKNVZQOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2I3O9S/c1-4-10(22)11(23)5(2)13(12(4)24)31-16(25)9-7-3-6-8(9)17(26)32-14(6)15(7)33-18(27)19(20,21)34(28,29)30/h6-9,14-15H,3H2,1-2H3,(H,28,29,30).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid has a molecular weight of 838.09 g/mol, XLogP of 3.22, 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-oxo-2-[[5-oxo-9-(2,4,5-triiodo-3,6-dimethylphenoxy)carbonyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 167058154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).