Structure of 3-(3-oxopropyl)benzene-1-sulfonic acid (C9H10O4S)
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![2D chemical structure image of 3-(3-oxopropyl)benzene-1-sulfonic acid](http://static.molinstincts.com/compound_common/3-3-oxopropyl-benzene-1-sulfonic-acid-2D-structure-CT1085923271.png)
Chemical Formula | C9H10O4S |
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Molecular Weight | 214.2383 g/mol |
IUPAC Name | 3-(3-oxopropyl)benzene-1-sulfonic acid |
SMILES String | OS(=O)(=O)c1cccc(CCC=O)c1 |
InChI | InChI=1S/C9H10O4S/c10-6-2-4-8-3-1-5-9(7-8)14(11,12)13/h1,3,5-7H,2,4H2,(H,11,12,13) |
InChIKey | MCYZRBUGJMOHME-UHFFFAOYSA-N |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 3-(3-oxopropyl)benzene-1-sulfonic acid molecule contains a total of 24 bond(s). There are 14 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 aldehyde(s) (aliphatic), 1 hydroxyl group(s), and 1 sulfonic (thio-/dithio-) acid(s). Images of the chemical structure of 3-(3-oxopropyl)benzene-1-sulfonic acid are given below:
![2D chemical structure image of 3-(3-oxopropyl)benzene-1-sulfonic acid](http://static.molinstincts.com/compound_common/3-3-oxopropyl-benzene-1-sulfonic-acid-2D-structure-CT1085923271.png)
![3D chemical structure image of 3-(3-oxopropyl)benzene-1-sulfonic acid](http://static.molinstincts.com/compound_3d/3-3-oxopropyl-benzene-1-sulfonic-acid-3D-structure-CT1085923271.png)
The 2D chemical structure image of 3-(3-oxopropyl)benzene-1-sulfonic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-(3-oxopropyl)benzene-1-sulfonic acid 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 3-(3-oxopropyl)benzene-1-sulfonic acid 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 3-(3-oxopropyl)benzene-1-sulfonic acid. 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 3-(3-oxopropyl)benzene-1-sulfonic acid is provided here.
The 3-(3-oxopropyl)benzene-1-sulfonic acid 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 3-(3-oxopropyl)benzene-1-sulfonic acid 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 3-(3-oxopropyl)benzene-1-sulfonic acid 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.
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- CAS #: 64-17-5
- Formula: C2H5OH
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Additional Information for Identifying 3-(3-oxopropyl)benzene-1-sulfonic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-(3-oxopropyl)benzene-1-sulfonic acid
The SMILES string of 3-(3-oxopropyl)benzene-1-sulfonic acid is OS(=O)(=O)c1cccc(CCC=O)c1, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-(3-oxopropyl)benzene-1-sulfonic acid.
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Structure Data File (SDF/MOL File) of 3-(3-oxopropyl)benzene-1-sulfonic acid
The structure data file (SDF/MOL File) of 3-(3-oxopropyl)benzene-1-sulfonic acid is available for download in the SDF page of 3-(3-oxopropyl)benzene-1-sulfonic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 3-(3-oxopropyl)benzene-1-sulfonic acid. The 3-(3-oxopropyl)benzene-1-sulfonic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-(3-oxopropyl)benzene-1-sulfonic acid
The molecular formula of 3-(3-oxopropyl)benzene-1-sulfonic acid is available in chemical formula page of 3-(3-oxopropyl)benzene-1-sulfonic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 3-(3-oxopropyl)benzene-1-sulfonic acid
The molecular weight of 3-(3-oxopropyl)benzene-1-sulfonic acid is available in molecular weight page of 3-(3-oxopropyl)benzene-1-sulfonic acid, 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.
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Other names (synonyms) or registry numbers of 3-(3-oxopropyl)benzene-1-sulfonic acid
The 3-(3-oxopropyl)benzene-1-sulfonic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-(3-oxopropyl)benzene-1-sulfonic acid including the various registry numbers, if available:
None available.
3-(3-oxopropyl)benzene-1-sulfonic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 3-(3-oxopropyl)benzene-1-sulfonic acid? |
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C9H10O4S |
How many atoms and what are the elements included the 3-(3-oxopropyl)benzene-1-sulfonic acid molecule? |
24 atom(s) - 10 Hydrogen atom(s), 9 Carbon atom(s), 4 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the 3-(3-oxopropyl)benzene-1-sulfonic acid structure? |
24 bond(s) - 14 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 aldehyde(s) (aliphatic), 1 hydroxyl group(s), and 1 sulfonic (thio-/dithio-) acid(s) |
What’s the 3-(3-oxopropyl)benzene-1-sulfonic acid’s molecular weight? |
214.2383 g/mol |
What’s the SMILES code of 3-(3-oxopropyl)benzene-1-sulfonic acid? |
OS(=O)(=O)c1cccc(CCC=O)c1 |
What’s the InChI string of 3-(3-oxopropyl)benzene-1-sulfonic acid? |
InChI=1S/C9H10O4S/c10-6-2-4-8-3-1-5-9(7-8)14(11,12)13/h1,3,5-7H,2,4H2,(H,11,12,13) |
What’s the InChIKey code of 3-(3-oxopropyl)benzene-1-sulfonic acid? |
MCYZRBUGJMOHME-UHFFFAOYSA-N |