sulfuric acid dimethyl ester

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

What is sulfuric acid dimethyl ester?

The molecule sulfuric acid dimethyl ester presents a molecular formula of C2H6O4S and its IUPAC name is dimethyl sulfate.

3D structure

Cartesian coordinates

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

2D drawing

 

sulfuric acid dimethyl ester VAYGXNSJCAHWJZ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
sulfuric acid dimethyl ester

 

Molecule descriptors

 
IUPAC namesulfuric acid dimethyl ester
InChI codeInChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3
InChI KeyVAYGXNSJCAHWJZ-UHFFFAOYSA-N
SMILESCOS(=O)(=O)OC

Physico-Chemical properties

IUPAC namedimethyl sulfate
Molecular formulaC2H6O4S
Molecular weight126.13
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP-0.3
Topological polar surface area61

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.