Structure of Tosyl isocyanate (C8H7NO3S)
Powered by CC-DPS Delivering 2,100+ Information Sets per Compound.

Chemical Formula | C8H7NO3S |
---|---|
Molecular Weight | 197.21108 g/mol |
IUPAC Name | 4-methylbenzene-1-sulfonyl isocyanate |
SMILES String | Cc1ccc(cc1)S(=O)(=O)N=C=O |
InChI | InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3 |
InChIKey | VLJQDHDVZJXNQL-UHFFFAOYSA-N |
Citation | CC-DPS (Chemical Compounds Deep Profiling Services; https://www.cc-dps.com) powered by 41 patented QSQN technology based on Quantum Chemistry, Statistical Thermodynamics, Quantitative Structure-Property Relationship (QSPR), and Neural Network. |
Content on this page is sourced from CC-DPS (Chemical Compounds Deep Profiling Services), which provides more than 2,100 additional essential information sets for each chemical compound. Discover CC-DPS
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Tosyl isocyanate molecule contains a total of 20 bond(s). There are 13 non-H bond(s), 10 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 sulfone(s). Images of the chemical structure of Tosyl isocyanate are given below:


The 2D chemical structure image of Tosyl isocyanate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Tosyl isocyanate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Tosyl isocyanate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Tosyl isocyanate. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Tosyl isocyanate is provided here.
The Tosyl isocyanate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Tosyl isocyanate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Tosyl isocyanate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
Search Another Chemical Structure
Enter another compound to search for chemical structure:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying Tosyl isocyanate Molecule
-
SMILES (Simplified Molecular-Input Line-Entry System) string of Tosyl isocyanate
The SMILES string of Tosyl isocyanate is Cc1ccc(cc1)S(=O)(=O)N=C=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Tosyl isocyanate.
-
Structure Data File (SDF/MOL File) of Tosyl isocyanate
The structure data file (SDF/MOL File) of Tosyl isocyanate is available for download in the SDF page of Tosyl isocyanate, which provides the information about the atoms, bonds, connectivity and coordinates of Tosyl isocyanate. The Tosyl isocyanate structure data file can be imported to most of the cheminformatics software systems and applications.
-
Chemical formula of Tosyl isocyanate
The molecular formula of Tosyl isocyanate is available in chemical formula page of Tosyl isocyanate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
Molecular weight of Tosyl isocyanate
The molecular weight of Tosyl isocyanate is available in molecular weight page of Tosyl isocyanate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
-
Other names (synonyms) or registry numbers of Tosyl isocyanate
The Tosyl isocyanate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Tosyl isocyanate including the various registry numbers, if available:
- C-36798
- BBV-60046068
- AR-1L2542
- 102086-99-7
- p-Toluenesulfonyl isocyanate, for HPLC derivatization, >=98.0% (HPLC)
- F0001-1154
- J-524974
- I01-0685
- 4-methyl-N-(oxo-methylene)-benzenesulfonamide
- 4-methyl-N-(oxomethylene)benzenesulfonamide
- p-Toluenesulfonyl isocyanate, 95% 25g
- RTR-016287
- MFCD00002030
- ANW-29509
- p-Toluenesulfonyl isocyanate, 96%
- 4-methyl-benzenesulfonyl isocyanate
- 4-Methylphenylsulphonyl isocyanate
- 4-Methylphenylsulfonyl isocyanate
- p-Methylphenylsulfonyl isocyanate
- H9004FJX6V
- 4-toluene-sulphonyl isocyanate
- p-toluene sulphonyl isocyanate
- 4-Isocyanatosulphonyltoluene,
- para-toluenesulfonylisocyanate
- p-toluene-sulfonyl isocyanate
- p-toluene sulfonylisocyanate
- p-Toluensulfonyl isocyanate
- p-toluenesulphonylisocyanate
- p-toluenesulfonylisocyanate
- Sulfone, isocyanato tolyl
- p-tolylsulfonyl-isocyanate
- p-Tosyl isocyanate
- CAS-4083-64-1
- (4-methylphenyl)sulfonylisocyanate
- 4-methyl-N-(oxomethylidene)benzenesulfonamide
- p-TOLUENE SULFONYL ISOCYANATE
- p-Toluenesulfonic acid, anhydride with isocyanic acid
- 4-Toluenesulfonyl isocyanate
- p-Tolylsulfonyl isocyanate
- Tosylisocyanate
- Benzenesulfonyl isocyanate, 4-methyl-
- 4-Methylbenzenesulfonyl isocyanate
- p-Toluenesulphonyl isocyanate
- p-Toluenesulfonyl isocyanate
- 4083-64-1
- Tosyl isocyanate
Tosyl isocyanate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Tosyl isocyanate? |
---|
C8H7NO3S |
How many atoms and what are the elements included the Tosyl isocyanate molecule? |
20 atom(s) - 7 Hydrogen atom(s), 8 Carbon atom(s), 1 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the Tosyl isocyanate structure? |
20 bond(s) - 13 non-H bond(s), 10 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 sulfone(s) |
What’s the Tosyl isocyanate’s molecular weight? |
197.21108 g/mol |
What’s the SMILES code of Tosyl isocyanate? |
Cc1ccc(cc1)S(=O)(=O)N=C=O |
What’s the InChI string of Tosyl isocyanate? |
InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3 |
What’s the InChIKey code of Tosyl isocyanate? |
VLJQDHDVZJXNQL-UHFFFAOYSA-N |