2-(benzenesulfonyl)-4-iodo-1-methylimidazole

C10H9IN2O2S — CID 102387991

IUPAC2-(benzenesulfonyl)-4-iodo-1-methylimidazole
SMILESCn1cc(I)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9IN2O2S/c1-13-7-9(11)12-10(13)16(14,15)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMNSCIHSHENILCE-UHFFFAOYSA-N
MW348.17 g/mol
LogP1.86
Rot. Bonds2

About 2-(benzenesulfonyl)-4-iodo-1-methylimidazole

2-(benzenesulfonyl)-4-iodo-1-methylimidazole (PubChem CID 102387991) has the molecular formula C10H9IN2O2S and a molecular weight of 348.17 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-iodo-1-methylimidazole.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-iodo-1-methylimidazole
PubChem CID102387991
Molecular FormulaC10H9IN2O2S
Molecular Weight348.17 g/mol
Exact Mass347.94
IUPAC Name2-(benzenesulfonyl)-4-iodo-1-methylimidazole
SMILESCn1cc(I)nc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H9IN2O2S/c1-13-7-9(11)12-10(13)16(14,15)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyMNSCIHSHENILCE-UHFFFAOYSA-N
XLogP1.86
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-iodo-1-methylimidazole?
The IUPAC name of 2-(benzenesulfonyl)-4-iodo-1-methylimidazole (CID 102387991) is 2-(benzenesulfonyl)-4-iodo-1-methylimidazole.
What is the SMILES notation for 2-(benzenesulfonyl)-4-iodo-1-methylimidazole?
The canonical SMILES for 2-(benzenesulfonyl)-4-iodo-1-methylimidazole is Cn1cc(I)nc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-iodo-1-methylimidazole?
The InChIKey is MNSCIHSHENILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O2S/c1-13-7-9(11)12-10(13)16(14,15)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 2-(benzenesulfonyl)-4-iodo-1-methylimidazole?
2-(benzenesulfonyl)-4-iodo-1-methylimidazole has a molecular weight of 348.17 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-iodo-1-methylimidazole is sourced from PubChem (CID 102387991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).