SDF/Mol File of Ethyl [(2-nitrophenyl)sulfonyl]acetate (C10H11NO6S)
Identification of Ethyl [(2-nitrophenyl)sulfonyl]acetate Chemical Compound
![2D chemical structure image of ethyl [(2-nitrophenyl)sulfonyl]acetate](http://static.molinstincts.com/compound_common/ethyl-2-nitrophenyl-sulfonyl-acetate-2D-structure-CT1000278539.png)
| Chemical Formula | C10H11NO6S |
|---|---|
| Molecular Weight | 273.26244 g/mol |
| IUPAC Name | ethyl 2-[(2-nitrobenzene)sulfonyl]acetate |
| SMILES String | CCOC(=O)CS(=O)(=O)c1ccccc1[N+]([O-])=O |
| InChI | InChI=1S/C10H11NO6S/c1-2-17-10(12)7-18(15,16)9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3 |
| InChIKey | DMXPRADLFJAOON-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of ethyl [(2-nitrophenyl)sulfonyl]acetate 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 ethyl [(2-nitrophenyl)sulfonyl]acetate 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.
![3D chemical structure image of ethyl [(2-nitrophenyl)sulfonyl]acetate](http://static.molinstincts.com/compound_3d/ethyl-2-nitrophenyl-sulfonyl-acetate-3D-structure-CT1000278539.png)
chemical table area
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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 Ethyl [(2-nitrophenyl)sulfonyl]acetate Molecule
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Chemical structure of ethyl [(2-nitrophenyl)sulfonyl]acetate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of ethyl [(2-nitrophenyl)sulfonyl]acetate is available in chemical structure page of ethyl [(2-nitrophenyl)sulfonyl]acetate, 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 ethyl [(2-nitrophenyl)sulfonyl]acetate
The molecular weight of ethyl [(2-nitrophenyl)sulfonyl]acetate is available in molecular weight page of ethyl [(2-nitrophenyl)sulfonyl]acetate, 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 ethyl [(2-nitrophenyl)sulfonyl]acetate
The chemical formula of ethyl [(2-nitrophenyl)sulfonyl]acetate is given in chemical formula page of ethyl [(2-nitrophenyl)sulfonyl]acetate, 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 ethyl [(2-nitrophenyl)sulfonyl]acetate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of ethyl [(2-nitrophenyl)sulfonyl]acetate is:
InChI=1S/C10H11NO6S/c1-2-17-10(12)7-18(15,16)9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3
It can provide a standard way to encode the molecular information of ethyl [(2-nitrophenyl)sulfonyl]acetate 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 ethyl [(2-nitrophenyl)sulfonyl]acetate is:
InChIKey=DMXPRADLFJAOON-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ethyl [(2-nitrophenyl)sulfonyl]acetate, but it needs to be linked to the full InChI to get back to the original structure of the ethyl [(2-nitrophenyl)sulfonyl]acetate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ethyl [(2-nitrophenyl)sulfonyl]acetate
The ethyl [(2-nitrophenyl)sulfonyl]acetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of ethyl [(2-nitrophenyl)sulfonyl]acetate including the registry numbers are listed below, if available:
- H6663
- Ethyl 2-((2-nitrophenyl)sulfonyl)acetate
- Ethyl 2-(2-nitrophenylsulfonyl)acetate
- MFCD02976182
- Ethyl 2-(2-nitrophenyl)sulfonylacetate
- Acetic acid, [(2-nitrophenyl)sulfonyl]-, ethyl ester
- 60781-34-2
- ethyl [(2-nitrophenyl)sulfonyl]acetate
Ethyl [(2-nitrophenyl)sulfonyl]acetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the ethyl [(2-nitrophenyl)sulfonyl]acetate formula? |
|---|
| C10H11NO6S |
| How many atoms and what elements are included in the ethyl [(2-nitrophenyl)sulfonyl]acetate molecule? |
| 29 atom(s) - 11 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), 6 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the ethyl [(2-nitrophenyl)sulfonyl]acetate structure? |
| 29 bond(s) - 18 non-H bond(s), 11 multiple bond(s), 6 rotatable bond(s), 5 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 nitro group(s) (aromatic), and 1 sulfone(s) |
| What’s the ethyl [(2-nitrophenyl)sulfonyl]acetate’s molar mass? |
| 273.26244 g/mol |
| What’s the SMILES structure of ethyl [(2-nitrophenyl)sulfonyl]acetate? |
| CCOC(=O)CS(=O)(=O)c1ccccc1[N+]([O-])=O |
| What’s the InChI code of ethyl [(2-nitrophenyl)sulfonyl]acetate? |
| InChI=1S/C10H11NO6S/c1-2-17-10(12)7-18(15,16)9-6-4-3-5-8(9)11(13)14/h3-6H,2,7H2,1H3 |
| What’s the InChIKey format of ethyl [(2-nitrophenyl)sulfonyl]acetate? |
| DMXPRADLFJAOON-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).