1-(benzenesulfonyl)pyrrole-2-carbaldehyde

C11H9NO3S — CID 555681

IUPAC1-(benzenesulfonyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChIKeyXZMIDORMXBMWTQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.54
Rot. Bonds3

About 1-(benzenesulfonyl)pyrrole-2-carbaldehyde

1-(benzenesulfonyl)pyrrole-2-carbaldehyde (PubChem CID 555681) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde
PubChem CID555681
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name1-(benzenesulfonyl)pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H
InChIKeyXZMIDORMXBMWTQ-UHFFFAOYSA-N
XLogP1.54
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.54
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

2-Acetyl-1-(phenylsulfonyl)pyrrole
CID 706406
4-(2-Formyl-1h-pyrrol-1-yl)benzenesulfonamide
CID 739179
1-phenyl-1H-pyrrole-2-carbaldehyde
CID 934729
1-(2-fluorophenyl)-1H-pyrrole-2-carbaldehyde
CID 1489915
1-(4-fluorophenyl)-1H-pyrrole-2-carbaldehyde
CID 3161845
9-(Propan-2-yl)-2$l^{6}-thia-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-2,2,8-trione
CID 468238
9-(Prop-2-en-1-yl)-2$l^{6}-thia-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-2,2,8-trione
CID 468241
9-Ethyl-2$l^{6}-thia-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-2,2,8-trione
CID 468321
9-Methyl-2$l^{6}-thia-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-2,2,8-trione
CID 468322
10,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
CID 468323
[4-(Benzenesulfonyl)piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 24980959
N-(benzenesulfonyl)pyridine-2-carboxamide
CID 23002400

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde (CID 555681) is 1-(benzenesulfonyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde is O=Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde?
The InChIKey is XZMIDORMXBMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-9-10-5-4-8-12(10)16(14,15)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 1-(benzenesulfonyl)pyrrole-2-carbaldehyde?
1-(benzenesulfonyl)pyrrole-2-carbaldehyde has a molecular weight of 235.26 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 555681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).