5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde

C11H9NO2S — CID 102456681

IUPAC5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(S(=O)c2ccccc2)[nH]1
InChIInChI=1S/C11H9NO2S/c13-8-9-6-7-11(12-9)15(14)10-4-2-1-3-5-10/h1-8,12H
InChIKeySJHOKBFUQKYOGR-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.99
Rot. Bonds3

About 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde

5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 102456681) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde
PubChem CID102456681
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1ccc(S(=O)c2ccccc2)[nH]1
InChIInChI=1S/C11H9NO2S/c13-8-9-6-7-11(12-9)15(14)10-4-2-1-3-5-10/h1-8,12H
InChIKeySJHOKBFUQKYOGR-UHFFFAOYSA-N
XLogP1.99
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde (CID 102456681) is 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde is O=Cc1ccc(S(=O)c2ccccc2)[nH]1.
What is the InChIKey of 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is SJHOKBFUQKYOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-8-9-6-7-11(12-9)15(14)10-4-2-1-3-5-10/h1-8,12H.
What are the key properties of 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde?
5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 219.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 102456681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).