What is the molecular formula of 1-tosyl-4-piperidone?

1-tosyl-4-piperidone has a molecular formula of C12H15NO3S

What is the InChI Key of 1-tosyl-4-piperidone molecule?

The InChI Key of 1-tosyl-4-piperidone is: PCEBUFJFSAZGNQ-UHFFFAOYSA-N.

What is the molecular weight of 1-tosyl-4-piperidone?

1-tosyl-4-piperidone presents a molecular weight of 253.32 g/mol.

1-tosyl-4-piperidone

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1-tosyl-4-piperidone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is 1-tosyl-4-piperidone?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is 1-tosyl-4-piperidone?

The molecule 1-tosyl-4-piperidone presents a molecular formula of C12H15NO3S and its IUPAC name is 1-(4-methylphenyl)sulfonylpiperidin-4-one.

3D structure

Cartesian coordinates

Geometry of 1-tosyl-4-piperidone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

1-tosyl-4-piperidone PCEBUFJFSAZGNQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg — 1-tosyl-4-piperidone

Molecule descriptors

IUPAC name	1-tosyl-4-piperidone
InChI code	InChI=1S/C12H15NO3S/c1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13/h2-5H,6-9H2,1H3
InChI Key	PCEBUFJFSAZGNQ-UHFFFAOYSA-N
SMILES	CC1=CC=C(C=C1)S(=O)(=O)N2CCC(=O)CC2

Physico-Chemical properties

IUPAC name	1-(4-methylphenyl)sulfonylpiperidin-4-one
Molecular formula	C12H15NO3S
Molecular weight	253.32
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	0.9
Topological polar surface area	62.8

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.