1-ethylsulfonylpyrrolidine-2-carbaldehyde

C7H13NO3S — CID 55269064

IUPAC1-ethylsulfonylpyrrolidine-2-carbaldehyde
SMILESCCS(=O)(=O)N1CCCC1C=O
InChIInChI=1S/C7H13NO3S/c1-2-12(10,11)8-5-3-4-7(8)6-9/h6-7H,2-5H2,1H3
InChIKeyQWAGESARTFHYSY-UHFFFAOYSA-N
MW191.25 g/mol
LogP-0.00
Rot. Bonds3

About 1-ethylsulfonylpyrrolidine-2-carbaldehyde

1-ethylsulfonylpyrrolidine-2-carbaldehyde (PubChem CID 55269064) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-ethylsulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-ethylsulfonylpyrrolidine-2-carbaldehyde
PubChem CID55269064
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name1-ethylsulfonylpyrrolidine-2-carbaldehyde
SMILESCCS(=O)(=O)N1CCCC1C=O
InChIInChI=1S/C7H13NO3S/c1-2-12(10,11)8-5-3-4-7(8)6-9/h6-7H,2-5H2,1H3
InChIKeyQWAGESARTFHYSY-UHFFFAOYSA-N
XLogP-0.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.00
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

1-methylsulfonylpiperidine-2-carbaldehyde
CID 63845011
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
2-(1-ethylsulfonylpyrrolidin-2-yl)acetic acid
CID 61372468
1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carbaldehyde
CID 83058257
4-(1-ethylsulfonylpyrrolidin-2-yl)piperidine
CID 60979368
(2S)-1-ethylpyrrolidine-2-carbaldehyde;hydrochloride
CID 142656328
1-(4-butan-2-ylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 63845187
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
2-(1-ethylsulfonylpyrrolidin-2-yl)cyclohexan-1-ol
CID 79549347
2-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63845865
(2R)-2-ethyl-1-ethylsulfonylazetidine
CID 174287718
2-(1-ethylsulfonylpyrrolidin-2-yl)cyclohexan-1-one
CID 79546272

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-ethylsulfonylpyrrolidine-2-carbaldehyde (CID 55269064) is 1-ethylsulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-ethylsulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-ethylsulfonylpyrrolidine-2-carbaldehyde is CCS(=O)(=O)N1CCCC1C=O.
What is the InChIKey of 1-ethylsulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is QWAGESARTFHYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-2-12(10,11)8-5-3-4-7(8)6-9/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethylsulfonylpyrrolidine-2-carbaldehyde?
1-ethylsulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 191.25 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 55269064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).