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

C17H11F3I3NO7S — CID 153287426

IUPAC[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)cc(I)cc1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(9)15(26)30-13(6)12(5)31-16(27)11-7(22)1-4(21)2-8(11)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25)
InChIKeyLEALQDUFSBZGHC-UHFFFAOYSA-N
MW811.05 g/mol
LogP2.80
Rot. Bonds4

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

[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate (PubChem CID 153287426) has the molecular formula C17H11F3I3NO7S and a molecular weight of 811.05 g/mol. Its IUPAC name is [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate.

Molecular Properties

Compound Name[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate
PubChem CID153287426
Molecular FormulaC17H11F3I3NO7S
Molecular Weight811.05 g/mol
Exact Mass810.73
IUPAC Name[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)cc(I)cc1I
InChIInChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(9)15(26)30-13(6)12(5)31-16(27)11-7(22)1-4(21)2-8(11)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25)
InChIKeyLEALQDUFSBZGHC-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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531209
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
1,1-difluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,2-dimethylbutane-1-sulfonic acid
CID 176879483
1,1-difluoro-2-[[9-[(3-iodo-5-methylphenyl)methoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 167058148
1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
CID 164728345
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
(2,4,6-triiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 164765874
2-(4-hydroxy-2,5-diiodophenoxy)carbonyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 164765859
2-(2-adamantyl)-4-[2-(2,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170530943
1,1,2,2-tetrafluoro-4-[2-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonic acid
CID 171598027
1,1,1,3,3,3-hexafluoropropan-2-yl 2-(cyclohex-3-ene-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89093366

Frequently Asked Questions

What is the IUPAC name of [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate?
The IUPAC name of [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate (CID 153287426) is [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate.
What is the SMILES notation for [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate?
The canonical SMILES for [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)NS(=O)(=O)C(F)(F)F)c1c(I)cc(I)cc1I.
What is the InChIKey of [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate?
The InChIKey is LEALQDUFSBZGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3I3NO7S/c18-17(19,20)32(28,29)24-14(25)9-5-3-6-10(9)15(26)30-13(6)12(5)31-16(27)11-7(22)1-4(21)2-8(11)23/h1-2,5-6,9-10,12-13H,3H2,(H,24,25).
What are the key properties of [5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate?
[5-oxo-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-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-9-(trifluoromethylsulfonylcarbamoyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4,6-triiodobenzoate is sourced from PubChem (CID 153287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).