4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde

C12H10BrNO3S — CID 11688461

IUPAC4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15/h2-8H,1H3
InChIKeyLXDGVUNHWAPAIM-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.61
Rot. Bonds3

About 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde

4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde (PubChem CID 11688461) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
PubChem CID11688461
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15/h2-8H,1H3
InChIKeyLXDGVUNHWAPAIM-UHFFFAOYSA-N
XLogP2.61
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.61
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 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde (CID 11688461) is 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(Br)cc2C=O)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The InChIKey is LXDGVUNHWAPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-9-2-4-12(5-3-9)18(16,17)14-7-10(13)6-11(14)8-15/h2-8H,1H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde has a molecular weight of 328.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde is sourced from PubChem (CID 11688461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).