[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate

C16H9F3I3NO8S — CID 153287351

IUPAC[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
SMILESO=C(OC1C2OC3C(OC(=O)C13)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24)
InChIKeyGPMPXDCKRYSDQP-UHFFFAOYSA-N
MW813.02 g/mol
LogP1.93
Rot. Bonds4

About [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate

[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate (PubChem CID 153287351) has the molecular formula C16H9F3I3NO8S and a molecular weight of 813.02 g/mol. Its IUPAC name is [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
PubChem CID153287351
Molecular FormulaC16H9F3I3NO8S
Molecular Weight813.02 g/mol
Exact Mass812.71
IUPAC Name[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate
SMILESO=C(OC1C2OC3C(OC(=O)C13)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24)
InChIKeyGPMPXDCKRYSDQP-UHFFFAOYSA-N
XLogP1.93
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.02
LogP ≤ 51.93
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The IUPAC name of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate (CID 153287351) is [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate.
What is the SMILES notation for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The canonical SMILES for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate is O=C(OC1C2OC3C(OC(=O)C13)C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)ccc(I)c1I.
What is the InChIKey of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
The InChIKey is GPMPXDCKRYSDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3I3NO8S/c17-16(18,19)32(27,28)23-13(24)6-9-12(7-11(29-9)10(6)30-15(7)26)31-14(25)5-3(20)1-2-4(21)8(5)22/h1-2,6-7,9-12H,(H,23,24).
What are the key properties of [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate?
[5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate has a molecular weight of 813.02 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-(trifluoromethylsulfonylcarbamoyl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl] 2,3,6-triiodobenzoate is sourced from PubChem (CID 153287351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).