1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

C18H16FNO2S — CID 2765724

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2S/c1-13-3-12-18(20(13)16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)23(2,21)22/h3-12H,1-2H3
InChIKeyIODOBBFRLZLCJR-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.00
Rot. Bonds3

About 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (PubChem CID 2765724) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
PubChem CID2765724
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FNO2S/c1-13-3-12-18(20(13)16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)23(2,21)22/h3-12H,1-2H3
InChIKeyIODOBBFRLZLCJR-UHFFFAOYSA-N
XLogP4.00
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole (CID 2765724) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is IODOBBFRLZLCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-13-3-12-18(20(13)16-8-6-15(19)7-9-16)14-4-10-17(11-5-14)23(2,21)22/h3-12H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 329.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 2765724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).