[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate

C17H11F3I3NO7S — CID 153287478

IUPAC[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)8-4-3-5-9(15(26)30-12(5)8)13(4)31-16(27)10-6(21)1-2-7(22)11(10)23/h1-2,4-5,8-9,12-13H,3H2,(H,24,25)
InChIKeyQEEMDNZTOYHYEP-UHFFFAOYSA-N
MW811.05 g/mol
LogP2.80
Rot. Bonds4

About [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate

[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate (PubChem CID 153287478) has the molecular formula C17H11F3I3NO7S and a molecular weight of 811.05 g/mol. Its IUPAC name is [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
PubChem CID153287478
Molecular FormulaC17H11F3I3NO7S
Molecular Weight811.05 g/mol
Exact Mass810.73
IUPAC Name[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
SMILESO=C(OC1C2CC3C(OC(=O)C31)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)8-4-3-5-9(15(26)30-12(5)8)13(4)31-16(27)10-6(21)1-2-7(22)11(10)23/h1-2,4-5,8-9,12-13H,3H2,(H,24,25)
InChIKeyQEEMDNZTOYHYEP-UHFFFAOYSA-N
XLogP2.80
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500811.05
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The IUPAC name of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate (CID 153287478) is [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The canonical SMILES for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate is O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I.
What is the InChIKey of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The InChIKey is QEEMDNZTOYHYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)8-4-3-5-9(15(26)30-12(5)8)13(4)31-16(27)10-6(21)1-2-7(22)11(10)23/h1-2,4-5,8-9,12-13H,3H2,(H,24,25).
What are the key properties of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate has a molecular weight of 811.05 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 153287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).