[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid

C14H19NO3S — CID 174479438

IUPAC[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid
SMILESO=C(Cc1ccccc1CS(=O)O)C1CCNCC1
InChIInChI=1S/C14H19NO3S/c16-14(11-5-7-15-8-6-11)9-12-3-1-2-4-13(12)10-19(17)18/h1-4,11,15H,5-10H2,(H,17,18)
InChIKeyRZEWHHQLUWVAJG-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.52
Rot. Bonds5

About [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid

[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid (PubChem CID 174479438) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid
PubChem CID174479438
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid
SMILESO=C(Cc1ccccc1CS(=O)O)C1CCNCC1
InChIInChI=1S/C14H19NO3S/c16-14(11-5-7-15-8-6-11)9-12-3-1-2-4-13(12)10-19(17)18/h1-4,11,15H,5-10H2,(H,17,18)
InChIKeyRZEWHHQLUWVAJG-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid?
The IUPAC name of [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid (CID 174479438) is [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid is O=C(Cc1ccccc1CS(=O)O)C1CCNCC1.
What is the InChIKey of [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid?
The InChIKey is RZEWHHQLUWVAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-14(11-5-7-15-8-6-11)9-12-3-1-2-4-13(12)10-19(17)18/h1-4,11,15H,5-10H2,(H,17,18).
What are the key properties of [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid?
[2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid has a molecular weight of 281.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxo-2-piperidin-4-ylethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174479438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).