(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C12H15NO5S2 — CID 54141915

IUPAC(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C=O)cc1
InChIInChI=1S/C12H15NO5S2/c1-19(15,16)11-4-6-12(7-5-11)20(17,18)13-8-2-3-10(13)9-14/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyYLROPTNPHMTZTC-JTQLQIEISA-N
MW317.39 g/mol
LogP0.44
Rot. Bonds4

About (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde

(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 54141915) has the molecular formula C12H15NO5S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID54141915
Molecular FormulaC12H15NO5S2
Molecular Weight317.39 g/mol
Exact Mass317.04
IUPAC Name(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C=O)cc1
InChIInChI=1S/C12H15NO5S2/c1-19(15,16)11-4-6-12(7-5-11)20(17,18)13-8-2-3-10(13)9-14/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyYLROPTNPHMTZTC-JTQLQIEISA-N
XLogP0.44
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 54141915) is (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C=O)cc1.
What is the InChIKey of (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is YLROPTNPHMTZTC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO5S2/c1-19(15,16)11-4-6-12(7-5-11)20(17,18)13-8-2-3-10(13)9-14/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
(2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 54141915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).