1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid

C13H15NO5S — CID 87405154

IUPAC1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO5S/c15-9-10-1-3-12(4-2-10)20(18,19)14-7-5-11(6-8-14)13(16)17/h1-4,9,11H,5-8H2,(H,16,17)
InChIKeyGLFZDRPNDBCNCG-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.98
Rot. Bonds4

About 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 87405154) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID87405154
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C13H15NO5S/c15-9-10-1-3-12(4-2-10)20(18,19)14-7-5-11(6-8-14)13(16)17/h1-4,9,11H,5-8H2,(H,16,17)
InChIKeyGLFZDRPNDBCNCG-UHFFFAOYSA-N
XLogP0.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
4-(3-hydroxypiperidin-1-yl)sulfonylbenzaldehyde
CID 146636211
4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
CID 155923738
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 131963351
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
1-(4-sulfamoylphenyl)sulfonylpiperidine-4-carboxamide
CID 3137783
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 31534108

Frequently Asked Questions

What is the IUPAC name of 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 87405154) is 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid is O=Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is GLFZDRPNDBCNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-9-10-1-3-12(4-2-10)20(18,19)14-7-5-11(6-8-14)13(16)17/h1-4,9,11H,5-8H2,(H,16,17).
What are the key properties of 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 87405154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).