Structure & Deep Data of S-Acetylthioglycolic acid pentafluorophenyl ester (C10H5F5O3S)
Identification of S-Acetylthioglycolic acid pentafluorophenyl ester Chemical Compound
| Chemical Formula | C10H5F5O3S |
|---|---|
| Molecular Weight | 300.201916 g/mol |
| IUPAC Name | 2,3,4,5,6-pentafluorophenyl 2-(acetylsulfanyl)acetate |
| SMILES String | CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3 |
| InChIKey | VAVNEUKAWUEHAG-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 S-Acetylthioglycolic acid pentafluorophenyl ester molecule contains a total of 24 bond(s). There are 19 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 thioester(s) (aliphatic). Images of the chemical structure of S-Acetylthioglycolic acid pentafluorophenyl ester are given below:
The 2D chemical structure image of S-Acetylthioglycolic acid pentafluorophenyl ester is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of S-Acetylthioglycolic acid pentafluorophenyl ester 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 S-Acetylthioglycolic acid pentafluorophenyl ester 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 S-Acetylthioglycolic acid pentafluorophenyl ester. 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 S-Acetylthioglycolic acid pentafluorophenyl ester is provided here.
The S-Acetylthioglycolic acid pentafluorophenyl ester 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 S-Acetylthioglycolic acid pentafluorophenyl ester 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 S-Acetylthioglycolic acid pentafluorophenyl ester 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying S-Acetylthioglycolic acid pentafluorophenyl ester Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of S-Acetylthioglycolic acid pentafluorophenyl ester
The SMILES string of S-Acetylthioglycolic acid pentafluorophenyl ester is CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the S-Acetylthioglycolic acid pentafluorophenyl ester.
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Structure Data File (SDF/MOL File) of S-Acetylthioglycolic acid pentafluorophenyl ester
The structure data file (SDF/MOL File) of S-Acetylthioglycolic acid pentafluorophenyl ester is available for download in the SDF page of S-Acetylthioglycolic acid pentafluorophenyl ester, which provides the information about the atoms, bonds, connectivity and coordinates of S-Acetylthioglycolic acid pentafluorophenyl ester. The S-Acetylthioglycolic acid pentafluorophenyl ester structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester
The molecular formula of S-Acetylthioglycolic acid pentafluorophenyl ester is available in chemical formula page of S-Acetylthioglycolic acid pentafluorophenyl ester, 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 S-Acetylthioglycolic acid pentafluorophenyl ester
The molecular weight of S-Acetylthioglycolic acid pentafluorophenyl ester is available in molecular weight page of S-Acetylthioglycolic acid pentafluorophenyl ester, 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 S-Acetylthioglycolic acid pentafluorophenyl ester
The S-Acetylthioglycolic acid pentafluorophenyl ester compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of S-Acetylthioglycolic acid pentafluorophenyl ester including the various registry numbers, if available:
- K-4035
- (Acetylthio)acetic acid pentafluorophenyl ester
- pentafluorophenyl 2-(acetylsulfanyl)acetate
- pentafluorophenyl S-acetylmercaptoacetate
- Pentafluorophenyl 2-(Acetylthio)acetate
- Pentafluorophenyl S-acetylthioglycolate
- Perfluorophenyl 2-(acetylthio)acetate
- MFCD00276401
- 7683AH
- Pentafluorophenyl (acetylthio)acetate
- (2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate
- C10H5F5O3S
- Acetic acid, (acetylthio)-, pentafluorophenyl ester
- 129815-48-1
- S-Acetylthioglycolic acid pentafluorophenyl ester
- S-Acetylthioglycolic acid pentafluorophenyl ester, >=96.0% (HPLC)
- J-005718
- 2,3,4,5,6-pentafluorophenyl 2-acetylthioacetate
S-Acetylthioglycolic acid pentafluorophenyl ester Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester? |
|---|
| C10H5F5O3S |
| How many atoms and what are the elements included the S-Acetylthioglycolic acid pentafluorophenyl ester molecule? |
| 24 atom(s) - 5 Hydrogen atom(s), 10 Carbon atom(s), 3 Oxygen atom(s), 1 Sulfur atom(s), and 5 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are included the S-Acetylthioglycolic acid pentafluorophenyl ester structure? |
| 24 bond(s) - 19 non-H bond(s), 8 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 thioester(s) (aliphatic) |
| What’s the S-Acetylthioglycolic acid pentafluorophenyl ester’s molecular weight? |
| 300.201916 g/mol |
| What’s the SMILES code of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F |
| What’s the InChI string of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3 |
| What’s the InChIKey code of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| VAVNEUKAWUEHAG-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).