1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

C19H16FNO3S — CID 71714061

IUPAC1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C19H16FNO3S/c1-13-15(12-22)10-19(21(13)17-5-3-4-16(20)11-17)14-6-8-18(9-7-14)25(2,23)24/h3-12H,1-2H3
InChIKeyVTUBEKVHUQCUPE-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.81
Rot. Bonds4

About 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde

1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (PubChem CID 71714061) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
PubChem CID71714061
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC Name1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde
SMILESCc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIInChI=1S/C19H16FNO3S/c1-13-15(12-22)10-19(21(13)17-5-3-4-16(20)11-17)14-6-8-18(9-7-14)25(2,23)24/h3-12H,1-2H3
InChIKeyVTUBEKVHUQCUPE-UHFFFAOYSA-N
XLogP3.81
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde (CID 71714061) is 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is VTUBEKVHUQCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3S/c1-13-15(12-22)10-19(21(13)17-5-3-4-16(20)11-17)14-6-8-18(9-7-14)25(2,23)24/h3-12H,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde?
1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 357.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 71714061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).