ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate

C11H9I4NO5S — CID 147514480

IUPACethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H9I4NO5S/c1-3-21-11(18)5-4(10(17)16-22(2,19)20)6(12)8(14)9(15)7(5)13/h3H2,1-2H3,(H,16,17)
InChIKeyFJYOAHGNMGEZJV-UHFFFAOYSA-N
MW774.88 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate

ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate (PubChem CID 147514480) has the molecular formula C11H9I4NO5S and a molecular weight of 774.88 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate
PubChem CID147514480
Molecular FormulaC11H9I4NO5S
Molecular Weight774.88 g/mol
Exact Mass774.64
IUPAC Nameethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NS(C)(=O)=O
InChIInChI=1S/C11H9I4NO5S/c1-3-21-11(18)5-4(10(17)16-22(2,19)20)6(12)8(14)9(15)7(5)13/h3H2,1-2H3,(H,16,17)
InChIKeyFJYOAHGNMGEZJV-UHFFFAOYSA-N
XLogP2.97
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate
CID 153471768
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
CID 153471761
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
2,6-dimethyl-N-methylsulfonylbenzamide;ethane
CID 170757170
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
3-acetamido-2,4,6-triiodo-N-methylsulfonylbenzamide
CID 153287362
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 4-[4-(carbamoylsulfamoyl)phenyl]benzoate
CID 110453940
ethyl 3-iodo-4,6-dimethoxy-2-methylbenzoate
CID 10871806

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate?
The IUPAC name of ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate (CID 147514480) is ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate?
The canonical SMILES for ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate is CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)NS(C)(=O)=O.
What is the InChIKey of ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate?
The InChIKey is FJYOAHGNMGEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I4NO5S/c1-3-21-11(18)5-4(10(17)16-22(2,19)20)6(12)8(14)9(15)7(5)13/h3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate?
ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate has a molecular weight of 774.88 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetraiodo-6-(methylsulfonylcarbamoyl)benzoate is sourced from PubChem (CID 147514480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).