3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole

C17H13FINO2S — CID 11743998

IUPAC3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(I)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FINO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(19)20-17)11-2-6-13(18)7-3-11/h2-10,20H,1H3
InChIKeyOQCWBVYFVMDDHP-UHFFFAOYSA-N
MW441.27 g/mol
LogP4.50
Rot. Bonds3

About 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole

3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole (PubChem CID 11743998) has the molecular formula C17H13FINO2S and a molecular weight of 441.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole
PubChem CID11743998
Molecular FormulaC17H13FINO2S
Molecular Weight441.27 g/mol
Exact Mass440.97
IUPAC Name3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCS(=O)(=O)c1ccc(-c2[nH]c(I)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FINO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(19)20-17)11-2-6-13(18)7-3-11/h2-10,20H,1H3
InChIKeyOQCWBVYFVMDDHP-UHFFFAOYSA-N
XLogP4.50
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The IUPAC name of 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole (CID 11743998) is 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The canonical SMILES for 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole is CS(=O)(=O)c1ccc(-c2[nH]c(I)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole?
The InChIKey is OQCWBVYFVMDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FINO2S/c1-23(21,22)14-8-4-12(5-9-14)17-15(10-16(19)20-17)11-2-6-13(18)7-3-11/h2-10,20H,1H3.
What are the key properties of 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole?
3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole has a molecular weight of 441.27 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole is sourced from PubChem (CID 11743998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).