Sodium dodecylbenzenesulfonate

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

What is the Sodium dodecylbenzenesulfonate?

The molecule Sodium dodecylbenzenesulfonate presents a molecular formula of C18H30NaO3S+ and its IUPAC name is sodium; 3-dodecylbenzenesulfonic acid.

Sodium dodecylbenzenesulfonate (SDBS) is a molecule used as a surfactant and detergent. It is a white, water-soluble solid with a faint odor. It is insoluble in organic solvents. SDBS is used in shampoos, laundry detergents, and other household cleaning products. It is also used in industrial applications such as metalworking and oil drilling..

SDBS is produced by the sulfonation of dodecylbenzene. The sulfonation reaction is conducted at high temperature and pressure in the presence of a sulfuric acid catalyst. SDBS is a member of the class of compounds known as alkylbenzene sulfonates (ABS). Other members of this class include linear alkylbenzene sulfonates (LAS) and naphthalene sulfonates (NS)..

SDBS has a number of properties that make it useful as a surfactant and detergent. It is a good wetting agent and has good detergency. It is also an emulsifier, dispersant, and foaming agent. SDBS is biodegradable and has low toxicity..

The main use of SDBS is as a detergent in household and industrial cleaning products. It is also used in shampoos and other personal care products. SDBS is an ingredient in many laundry detergents, dishwashing liquids, and all-purpose cleaners. It is also used in industrial applications such as metalworking and oil drilling..

SDBS is a biodegradable surfactant and detergent with low toxicity. It is a good wetting agent and has good detergency. It is also an emulsifier, dispersant, and foaming agent. SDBS is insoluble in organic solvents..

3D structure

Cartesian coordinates

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

2D drawing

 

Sodium dodecylbenzenesulfonate VQOIVBPFDDLTSX-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Sodium dodecylbenzenesulfonate

 

Molecule descriptors

 
IUPAC namesodium; 3-dodecylbenzenesulfonic acid
InChI codeInChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;/h12,14-16H,2-11,13H2,1H3,(H,19,20,21);/q;+1
InChI KeyVQOIVBPFDDLTSX-UHFFFAOYSA-N
SMILESCCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O.[Na+]

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namesodium; 3-dodecylbenzenesulfonic acid
Molecular formulaC18H30NaO3S+
Molecular weight348.48
Melting point (ºC) -
Boiling point (ºC) -
Density (g/cm3) -
Molar refractivity
LogP-
Topological polar surface area62.8

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.