4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde

C18H15NO4S — CID 23510317

IUPAC4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde
SMILESO=Cc1ccc(C(O)c2cccn2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15NO4S/c20-13-14-8-10-15(11-9-14)18(21)17-7-4-12-19(17)24(22,23)16-5-2-1-3-6-16/h1-13,18,21H
InChIKeyWVKXFKALYQNQFI-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.62
Rot. Bonds5

About 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde

4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde (PubChem CID 23510317) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde
PubChem CID23510317
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde
SMILESO=Cc1ccc(C(O)c2cccn2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H15NO4S/c20-13-14-8-10-15(11-9-14)18(21)17-7-4-12-19(17)24(22,23)16-5-2-1-3-6-16/h1-13,18,21H
InChIKeyWVKXFKALYQNQFI-UHFFFAOYSA-N
XLogP2.62
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[hydroxy(phenyl)methyl]benzaldehyde
CID 11806006
1-(benzenesulfonyl)indole-6-carbaldehyde
CID 10731848
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
1-(benzenesulfonyl)-2-methylsulfonylpyrrole
CID 121219466
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
1-(benzenesulfonyl)-3-chloropyrrole-2-carbaldehyde
CID 23510477
1-(benzenesulfonyl)-3-chloroindole-5-carbaldehyde
CID 121485488
benzene;terephthalaldehyde
CID 163498156
1-(benzenesulfonyl)-2-(2,2-diiodoethyl)pyrrole
CID 11179262
2-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 102155159
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295
1-(benzenesulfonyl)-2-[hydroxy(phenyl)methyl]indole-3-carboxylic acid
CID 143599939

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde?
The IUPAC name of 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde (CID 23510317) is 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde?
The canonical SMILES for 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde is O=Cc1ccc(C(O)c2cccn2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde?
The InChIKey is WVKXFKALYQNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-13-14-8-10-15(11-9-14)18(21)17-7-4-12-19(17)24(22,23)16-5-2-1-3-6-16/h1-13,18,21H.
What are the key properties of 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde?
4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde has a molecular weight of 341.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)pyrrol-2-yl]-hydroxymethyl]benzaldehyde is sourced from PubChem (CID 23510317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).