4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

C12H15NO3S — CID 155923744

IUPAC4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeySUVLDBQTTBXTBR-JTQLQIEISA-N
MW253.32 g/mol
LogP1.67
Rot. Bonds3

About 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde (PubChem CID 155923744) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
PubChem CID155923744
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeySUVLDBQTTBXTBR-JTQLQIEISA-N
XLogP1.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde?
The IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde (CID 155923744) is 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde.
What is the SMILES notation for 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde?
The canonical SMILES for 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde is C[C@H]1CCCN1S(=O)(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde?
The InChIKey is SUVLDBQTTBXTBR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde?
4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde has a molecular weight of 253.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde is sourced from PubChem (CID 155923744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).