4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol

C15H23NO4S — CID 25056229

IUPAC4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol
SMILESCCC[N+]1([O-])CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17H,3,7-11H2,1-2H3
InChIKeyURHYIWVFGYKNHG-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.80
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol

4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol (PubChem CID 25056229) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol
PubChem CID25056229
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol
SMILESCCC[N+]1([O-])CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C15H23NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17H,3,7-11H2,1-2H3
InChIKeyURHYIWVFGYKNHG-UHFFFAOYSA-N
XLogP1.80
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol (CID 25056229) is 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol is CCC[N+]1([O-])CCC(O)(c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol?
The InChIKey is URHYIWVFGYKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-9-16(18)10-7-15(17,8-11-16)13-5-4-6-14(12-13)21(2,19)20/h4-6,12,17H,3,7-11H2,1-2H3.
What are the key properties of 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol?
4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol has a molecular weight of 313.42 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1-oxido-1-propylpiperidin-1-ium-4-ol is sourced from PubChem (CID 25056229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).