Formula 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 Formula Description
The S-Acetylthioglycolic acid pentafluorophenyl ester molecule contains a total of 24 atom(s). There are 5 Hydrogen atom(s), 10 Carbon atom(s), 3 Oxygen atom(s), 1 Sulfur atom(s), and 5 Fluorine atom(s). A chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester can therefore be written as:
C10H5F5O3S
The chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying S-Acetylthioglycolic acid pentafluorophenyl ester Molecule
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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 providing the information about the atoms, bonds, connectivity and coordinates of S-Acetylthioglycolic acid pentafluorophenyl ester, which is not completely available in the chemical formula representation. The S-Acetylthioglycolic acid pentafluorophenyl ester structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of S-Acetylthioglycolic acid pentafluorophenyl ester
The chemical structure image of S-Acetylthioglycolic acid pentafluorophenyl ester is available in chemical structure page of S-Acetylthioglycolic acid pentafluorophenyl ester, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester and the chemical bonds that hold the atoms together.
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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 specified in the chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester.
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InChI (IUPAC International Chemical Identifier) information of S-Acetylthioglycolic acid pentafluorophenyl ester
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of S-Acetylthioglycolic acid pentafluorophenyl ester is:
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
It can provide a standard way to encode the molecular information of S-Acetylthioglycolic acid pentafluorophenyl ester to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of S-Acetylthioglycolic acid pentafluorophenyl ester is:
InChIKey=VAVNEUKAWUEHAG-UHFFFAOYSA-N
The InChIKey may allow easier web searches for S-Acetylthioglycolic acid pentafluorophenyl ester, but it needs to be linked to the full InChI to get back to the original structure of the S-Acetylthioglycolic acid pentafluorophenyl ester since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of S-Acetylthioglycolic acid pentafluorophenyl ester
The S-Acetylthioglycolic acid pentafluorophenyl ester compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of S-Acetylthioglycolic acid pentafluorophenyl ester including the registry numbers is given below, 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 they in the S-Acetylthioglycolic acid pentafluorophenyl ester structure? |
| 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 are they in 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 molecular weight of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| 300.201916 g/mol |
| What’s the SMILES string of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F |
| What’s the InChI 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 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).