SDF/Mol File 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 |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of S-Acetylthioglycolic acid pentafluorophenyl ester is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of S-Acetylthioglycolic acid pentafluorophenyl ester molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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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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Chemical structure of S-Acetylthioglycolic acid pentafluorophenyl ester
By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester
The chemical formula of S-Acetylthioglycolic acid pentafluorophenyl ester is given 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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InChI (IUPAC International Chemical Identifier) information of S-Acetylthioglycolic acid pentafluorophenyl ester
An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of S-Acetylthioglycolic acid pentafluorophenyl ester including the registry numbers are listed 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 S-Acetylthioglycolic acid pentafluorophenyl ester formula? |
|---|
| C10H5F5O3S |
| How many atoms and what elements are included in 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 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 S-Acetylthioglycolic acid pentafluorophenyl ester’s molar mass? |
| 300.201916 g/mol |
| What’s the SMILES structure of S-Acetylthioglycolic acid pentafluorophenyl ester? |
| CC(=O)SCC(=O)Oc1c(F)c(F)c(F)c(F)c1F |
| What’s the InChI code 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 format 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).