sulfuric acid lauryl ester

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for sulfuric acid lauryl ester are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is sulfuric acid lauryl ester?

The molecule sulfuric acid lauryl ester presents a molecular formula of C12H26O4S and its IUPAC name is dodecyl hydrogen sulfate.

3D structure

Cartesian coordinates

Geometry of sulfuric acid lauryl ester in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

sulfuric acid lauryl ester MOTZDAYCYVMXPC-UHFFFAOYSA-N chemical compound 2D structure molecule svg
sulfuric acid lauryl ester

 

Molecule descriptors

 
IUPAC namesulfuric acid lauryl ester
InChI codeInChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
InChI KeyMOTZDAYCYVMXPC-UHFFFAOYSA-N
SMILESCCCCCCCCCCCCOS(=O)(=O)O

Physico-Chemical properties

IUPAC namedodecyl hydrogen sulfate
Molecular formulaC12H26O4S
Molecular weight266.40
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP4.7
Topological polar surface area72

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

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow 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(Kow) (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.