(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

C16H16I3NO5S — CID 147025439

IUPAC(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)NC(=O)C1CC2CC1CC2C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C16H16I3NO5S/c1-26(23,24)20-15(21)10-3-8-2-7(10)4-11(8)16(22)25-14-12(18)5-9(17)6-13(14)19/h5-8,10-11H,2-4H2,1H3,(H,20,21)
InChIKeyAWNYWVUGSRLULP-UHFFFAOYSA-N
MW715.08 g/mol
LogP3.14
Rot. Bonds4

About (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 147025439) has the molecular formula C16H16I3NO5S and a molecular weight of 715.08 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID147025439
Molecular FormulaC16H16I3NO5S
Molecular Weight715.08 g/mol
Exact Mass714.79
IUPAC Name(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCS(=O)(=O)NC(=O)C1CC2CC1CC2C(=O)Oc1c(I)cc(I)cc1I
InChIInChI=1S/C16H16I3NO5S/c1-26(23,24)20-15(21)10-3-8-2-7(10)4-11(8)16(22)25-14-12(18)5-9(17)6-13(14)19/h5-8,10-11H,2-4H2,1H3,(H,20,21)
InChIKeyAWNYWVUGSRLULP-UHFFFAOYSA-N
XLogP3.14
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.08
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-triiodophenyl) piperidin-1-ium-4-carboxylate
CID 155784751
3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237579
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
N-methylsulfonylbicyclo[2.2.2]octane-2-carboxamide
CID 136544976
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131669
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134243258
4-[hydroxy-(2,3,5-triiodophenyl)methoxy]-N-methylsulfonylcyclohexane-1-carboxamide
CID 155401425
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
2-(3,4-dimethylphenyl)-N-methylsulfonylcyclopropane-1-carboxamide
CID 146154687
(2-methylpropan-2-yl)oxycarbonyl-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]azanium
CID 155784693

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 147025439) is (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is CS(=O)(=O)NC(=O)C1CC2CC1CC2C(=O)Oc1c(I)cc(I)cc1I.
What is the InChIKey of (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AWNYWVUGSRLULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16I3NO5S/c1-26(23,24)20-15(21)10-3-8-2-7(10)4-11(8)16(22)25-14-12(18)5-9(17)6-13(14)19/h5-8,10-11H,2-4H2,1H3,(H,20,21).
What are the key properties of (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
(2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 715.08 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 5-(methylsulfonylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 147025439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).