Structure & Deep Data of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid (C17H14O6S)
Identification of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Chemical Compound
Chemical Formula | C17H14O6S |
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Molecular Weight | 346.35446 g/mol |
IUPAC Name | 4-{[4-(ethoxycarbonyl)phenyl]sulfanyl}benzene-1,2-dicarboxylic acid |
SMILES String | CCOC(=O)c2ccc(Sc1ccc(C(O)=O)c(c1)C(O)=O)cc2 |
InChI | InChI=1S/C17H14O6S/c1-2-23-17(22)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21) |
InChIKey | MJIYMSQNNPTXPS-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid molecule contains a total of 39 bond(s). There are 25 non-H bond(s), 15 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 carboxylic acid(s) (aromatic), 1 ester(s) (aromatic), 2 hydroxyl group(s), and 1 sulfide(s). Images of the chemical structure of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid are given below:
The 2D chemical structure image of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is provided here.
The 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The SMILES string of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is CCOC(=O)c2ccc(Sc1ccc(C(O)=O)c(c1)C(O)=O)cc2, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid.
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Structure Data File (SDF/MOL File) of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The structure data file (SDF/MOL File) of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available for download in the SDF page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid, which provides the information about the atoms, bonds, connectivity and coordinates of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid. The 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The molecular formula of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available in chemical formula page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The molecular weight of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid is available in molecular weight page of 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
The 4-(4-(ethoxycarbonyl)phenylthio)phthalic 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 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid including the various registry numbers, if available:
- 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid
4-(4-(ethoxycarbonyl)phenylthio)phthalic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
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C17H14O6S |
How many atoms and what are the elements included the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid molecule? |
38 atom(s) - 14 Hydrogen atom(s), 17 Carbon atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid structure? |
39 bond(s) - 25 non-H bond(s), 15 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 2 carboxylic acid(s) (aromatic), 1 ester(s) (aromatic), 2 hydroxyl group(s), and 1 sulfide(s) |
What’s the 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid’s molecular weight? |
346.35446 g/mol |
What’s the SMILES code of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
CCOC(=O)c2ccc(Sc1ccc(C(O)=O)c(c1)C(O)=O)cc2 |
What’s the InChI string of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
InChI=1S/C17H14O6S/c1-2-23-17(22)10-3-5-11(6-4-10)24-12-7-8-13(15(18)19)14(9-12)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21) |
What’s the InChIKey code of 4-(4-(ethoxycarbonyl)phenylthio)phthalic acid? |
MJIYMSQNNPTXPS-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).