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

C12H10BrNO3S — CID 15541239

IUPAC3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc(Br)c2C=O)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-4-10(5-3-9)18(16,17)14-7-6-11(13)12(14)8-15/h2-8H,1H3
InChIKeyFYYSCVTYCKBYBQ-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.61
Rot. Bonds3

About 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde

3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde (PubChem CID 15541239) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
PubChem CID15541239
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc(Br)c2C=O)cc1
InChIInChI=1S/C12H10BrNO3S/c1-9-2-4-10(5-3-9)18(16,17)14-7-6-11(13)12(14)8-15/h2-8H,1H3
InChIKeyFYYSCVTYCKBYBQ-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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Related Compounds

3-bromo-2-[(E)-2-methoxyethenyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175998187
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-prop-1-enyl]pyrrole
CID 102326547
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-(4-methylphenyl)sulfonylindole-4-carbaldehyde
CID 13115093
1-(benzenesulfonyl)-3-bromo-2-methylpyrrole
CID 123539756
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
CID 23510477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde (CID 15541239) is 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde.
What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc(Br)c2C=O)cc1.
What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
The InChIKey is FYYSCVTYCKBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-9-2-4-10(5-3-9)18(16,17)14-7-6-11(13)12(14)8-15/h2-8H,1H3.
What are the key properties of 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde?
3-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 3-bromo-1-(4-methylphenyl)sulfonylpyrrole-2-carbaldehyde is sourced from PubChem (CID 15541239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).