2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid

C13H17NO4S — CID 127027514

IUPAC2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid
SMILESO=C(C(c1ccccc1)S(=O)(=O)O)N1CCCCC1
InChIInChI=1S/C13H17NO4S/c15-13(14-9-5-2-6-10-14)12(19(16,17)18)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,17,18)
InChIKeyIVWNRBXHWFCNPE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds3

About 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid

2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid (PubChem CID 127027514) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid
PubChem CID127027514
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid
SMILESO=C(C(c1ccccc1)S(=O)(=O)O)N1CCCCC1
InChIInChI=1S/C13H17NO4S/c15-13(14-9-5-2-6-10-14)12(19(16,17)18)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,17,18)
InChIKeyIVWNRBXHWFCNPE-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid?
The IUPAC name of 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid (CID 127027514) is 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid.
What is the SMILES notation for 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid?
The canonical SMILES for 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid is O=C(C(c1ccccc1)S(=O)(=O)O)N1CCCCC1.
What is the InChIKey of 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid?
The InChIKey is IVWNRBXHWFCNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(14-9-5-2-6-10-14)12(19(16,17)18)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,17,18).
What are the key properties of 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid?
2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-phenyl-2-piperidin-1-ylethanesulfonic acid is sourced from PubChem (CID 127027514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).