4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione

C11H10INO4S — CID 79785427

IUPAC4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CCN1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C11H10INO4S/c1-18(16,17)6-5-13-10(14)7-3-2-4-8(12)9(7)11(13)15/h2-4H,5-6H2,1H3
InChIKeyZDVBQORXGYRTPO-UHFFFAOYSA-N
MW379.18 g/mol
LogP0.93
Rot. Bonds3

About 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione

4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione (PubChem CID 79785427) has the molecular formula C11H10INO4S and a molecular weight of 379.18 g/mol. Its IUPAC name is 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione
PubChem CID79785427
Molecular FormulaC11H10INO4S
Molecular Weight379.18 g/mol
Exact Mass378.94
IUPAC Name4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CCN1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C11H10INO4S/c1-18(16,17)6-5-13-10(14)7-3-2-4-8(12)9(7)11(13)15/h2-4H,5-6H2,1H3
InChIKeyZDVBQORXGYRTPO-UHFFFAOYSA-N
XLogP0.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione?
The IUPAC name of 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione (CID 79785427) is 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione is CS(=O)(=O)CCN1C(=O)c2cccc(I)c2C1=O.
What is the InChIKey of 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione?
The InChIKey is ZDVBQORXGYRTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO4S/c1-18(16,17)6-5-13-10(14)7-3-2-4-8(12)9(7)11(13)15/h2-4H,5-6H2,1H3.
What are the key properties of 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione?
4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione has a molecular weight of 379.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(2-methylsulfonylethyl)isoindole-1,3-dione is sourced from PubChem (CID 79785427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).