1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde

C13H15NO3S — CID 101100965

IUPAC1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO3S/c15-11-13-7-4-9-14(13)18(16,17)10-8-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,13H,4,7,9H2/b10-8+
InChIKeyIEADEYNNNCCCAB-CSKARUKUSA-N
MW265.33 g/mol
LogP1.65
Rot. Bonds4

About 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde

1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 101100965) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde
PubChem CID101100965
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H15NO3S/c15-11-13-7-4-9-14(13)18(16,17)10-8-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,13H,4,7,9H2/b10-8+
InChIKeyIEADEYNNNCCCAB-CSKARUKUSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(2S)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 20794046
(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 53640753
(2S)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 135064775
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde
CID 166438076
(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 166443793
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-(2-methylsulfanylethyl)pyrrolidine-2-carbaldehyde
CID 166443892
1-[(4-Fluorophenyl)methylsulfonyl]piperidine-2-carbaldehyde
CID 63844839
1-(4-Fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 112451088
1-(4-Fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 112451089
(2S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]pyrrolidine-2-carbaldehyde
CID 101347432

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde (CID 101100965) is 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde is O=CC1CCCN1S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is IEADEYNNNCCCAB-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-11-13-7-4-9-14(13)18(16,17)10-8-12-5-2-1-3-6-12/h1-3,5-6,8,10-11,13H,4,7,9H2/b10-8+.
What are the key properties of 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde?
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 265.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 101100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).