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

C12H11NO3S — CID 10377367

IUPAC1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc(C=O)c2)cc1
InChIInChI=1S/C12H11NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-7-6-11(8-13)9-14/h2-9H,1H3
InChIKeyUJCPINMMJOQEOT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.85
Rot. Bonds3

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

1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde (PubChem CID 10377367) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
PubChem CID10377367
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2ccc(C=O)c2)cc1
InChIInChI=1S/C12H11NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-7-6-11(8-13)9-14/h2-9H,1H3
InChIKeyUJCPINMMJOQEOT-UHFFFAOYSA-N
XLogP1.85
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.85
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-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde (CID 10377367) is 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc(C=O)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
The InChIKey is UJCPINMMJOQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-7-6-11(8-13)9-14/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde?
1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde has a molecular weight of 249.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde is sourced from PubChem (CID 10377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).