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

C17H11F2I3O9S — CID 162472043

IUPAC1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-13-7-3-5-9(15(24)30-12(5)13)11(7)29-14(23)6-1-4(20)2-8(21)10(6)22/h1-2,5,7,9,11-13H,3H2,(H,26,27,28)
InChIKeyUZCIUGKZLQZLFK-UHFFFAOYSA-N
MW810.04 g/mol
LogP2.61
Rot. Bonds5

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

1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (PubChem CID 162472043) has the molecular formula C17H11F2I3O9S and a molecular weight of 810.04 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-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-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
PubChem CID162472043
Molecular FormulaC17H11F2I3O9S
Molecular Weight810.04 g/mol
Exact Mass809.72
IUPAC Name1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-13-7-3-5-9(15(24)30-12(5)13)11(7)29-14(23)6-1-4(20)2-8(21)10(6)22/h1-2,5,7,9,11-13H,3H2,(H,26,27,28)
InChIKeyUZCIUGKZLQZLFK-UHFFFAOYSA-N
XLogP2.61
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.04
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2,3,5-triiodobenzoyl)oxy-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-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid (CID 162472043) is 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-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-(2,3,5-triiodobenzoyl)oxy-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-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is O=C(OC1C2CC3C(OC(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
The InChIKey is UZCIUGKZLQZLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2I3O9S/c18-17(19,32(26,27)28)16(25)31-13-7-3-5-9(15(24)30-12(5)13)11(7)29-14(23)6-1-4(20)2-8(21)10(6)22/h1-2,5,7,9,11-13H,3H2,(H,26,27,28).
What are the key properties of 1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid has a molecular weight of 810.04 g/mol, XLogP of 2.61, 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-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid is sourced from PubChem (CID 162472043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).