5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

C13H17NO4S — CID 71406479

IUPAC5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCOC1CCC(C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-10-3-6-12(7-4-10)19(16,17)14-11(9-15)5-8-13(14)18-2/h3-4,6-7,9,11,13H,5,8H2,1-2H3
InChIKeySHYHYFZNZQTOSJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.32
Rot. Bonds4

About 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde

5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (PubChem CID 71406479) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
PubChem CID71406479
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
SMILESCOC1CCC(C=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-10-3-6-12(7-4-10)19(16,17)14-11(9-15)5-8-13(14)18-2/h3-4,6-7,9,11,13H,5,8H2,1-2H3
InChIKeySHYHYFZNZQTOSJ-UHFFFAOYSA-N
XLogP1.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde (CID 71406479) is 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is COC1CCC(C=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
The InChIKey is SHYHYFZNZQTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-3-6-12(7-4-10)19(16,17)14-11(9-15)5-8-13(14)18-2/h3-4,6-7,9,11,13H,5,8H2,1-2H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde?
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde has a molecular weight of 283.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 71406479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).