3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole

C18H16FNO2S — CID 10019463

IUPAC3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole
SMILESCn1ccc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16FNO2S/c1-20-12-11-17(13-3-7-15(19)8-4-13)18(20)14-5-9-16(10-6-14)23(2,21)22/h3-12H,1-2H3
InChIKeyXXCDFTSGHCCTTO-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.90
Rot. Bonds3

About 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole

3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole (PubChem CID 10019463) has the molecular formula C18H16FNO2S and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole
PubChem CID10019463
Molecular FormulaC18H16FNO2S
Molecular Weight329.40 g/mol
Exact Mass329.09
IUPAC Name3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole
SMILESCn1ccc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H16FNO2S/c1-20-12-11-17(13-3-7-15(19)8-4-13)18(20)14-5-9-16(10-6-14)23(2,21)22/h3-12H,1-2H3
InChIKeyXXCDFTSGHCCTTO-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole (CID 10019463) is 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole is Cn1ccc(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole?
The InChIKey is XXCDFTSGHCCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2S/c1-20-12-11-17(13-3-7-15(19)8-4-13)18(20)14-5-9-16(10-6-14)23(2,21)22/h3-12H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole?
3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole has a molecular weight of 329.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylphenyl)pyrrole is sourced from PubChem (CID 10019463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).