4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde

C12H15NO4S — CID 155923738

IUPAC4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
InChIInChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1
InChIKeyYDKGHQGIUFOPLS-NSHDSACASA-N
MW269.32 g/mol
LogP0.64
Rot. Bonds3

About 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde

4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde (PubChem CID 155923738) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde.

Molecular Properties

Compound Name4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
PubChem CID155923738
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde
SMILESO=Cc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1
InChIInChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1
InChIKeyYDKGHQGIUFOPLS-NSHDSACASA-N
XLogP0.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.64
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

4-(3-hydroxypiperidin-1-yl)sulfonylbenzaldehyde
CID 146636211
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
1-[4-(ethylaminomethyl)phenyl]sulfonylpiperidin-3-ol
CID 61435532
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
1-[4-[(cyclopropylamino)methyl]phenyl]sulfonylpiperidin-3-ol
CID 61435583
2-[4-(3-hydroxypiperidin-1-yl)sulfonylphenoxy]acetic acid
CID 43503048
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
1-(4-iodophenyl)sulfonylpyrrolidin-3-ol
CID 62918644
(3S)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-ol
CID 79031039
1-(4-formylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 87405154

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde?
The IUPAC name of 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde (CID 155923738) is 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde.
What is the SMILES notation for 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde?
The canonical SMILES for 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde is O=Cc1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1.
What is the InChIKey of 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde?
The InChIKey is YDKGHQGIUFOPLS-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde?
4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde has a molecular weight of 269.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzaldehyde is sourced from PubChem (CID 155923738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).