1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde

C17H11BrFNO3S — CID 166463331

IUPAC1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C17H11BrFNO3S/c18-13-4-3-5-14(9-13)24(22,23)20-10-12(11-21)8-17(20)15-6-1-2-7-16(15)19/h1-11H
InChIKeyHEOIYNYLBBVCBQ-UHFFFAOYSA-N
MW408.25 g/mol
LogP4.11
Rot. Bonds4

About 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde

1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde (PubChem CID 166463331) has the molecular formula C17H11BrFNO3S and a molecular weight of 408.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde
PubChem CID166463331
Molecular FormulaC17H11BrFNO3S
Molecular Weight408.25 g/mol
Exact Mass406.96
IUPAC Name1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde
SMILESO=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C17H11BrFNO3S/c18-13-4-3-5-14(9-13)24(22,23)20-10-12(11-21)8-17(20)15-6-1-2-7-16(15)19/h1-11H
InChIKeyHEOIYNYLBBVCBQ-UHFFFAOYSA-N
XLogP4.11
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde (CID 166463331) is 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde is O=Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde?
The InChIKey is HEOIYNYLBBVCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3S/c18-13-4-3-5-14(9-13)24(22,23)20-10-12(11-21)8-17(20)15-6-1-2-7-16(15)19/h1-11H.
What are the key properties of 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde?
1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde has a molecular weight of 408.25 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-5-(2-fluorophenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 166463331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).