SDF/Mol File of Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate (C13H15BrO4S)
Identification of Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate Chemical Compound
![2D chemical structure image of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate](http://static.molinstincts.com/compound_common/methyl-1-4-bromobenzene-sulfonyl-cyclopentane-1-carboxylate-2D-structure-CT1000003937.png)
| Chemical Formula | C13H15BrO4S |
|---|---|
| Molecular Weight | 347.2248 g/mol |
| IUPAC Name | methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate |
| SMILES String | COC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Br)cc2 |
| InChI | InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3 |
| InChIKey | GTCWZRDSJBFIDT-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate](http://static.molinstincts.com/compound_3d/methyl-1-4-bromobenzene-sulfonyl-cyclopentane-1-carboxylate-3D-structure-CT1000003937.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate Molecule
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Chemical structure of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is available in chemical structure page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate
The molecular weight of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is available in molecular weight page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate
The chemical formula of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is given in chemical formula page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is:
InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
It can provide a standard way to encode the molecular information of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is:
InChIKey=GTCWZRDSJBFIDT-UHFFFAOYSA-N
The InChIKey may allow easier web searches for methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate
The methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate including the registry numbers are listed below, if available:
- CYCLOPENTANECARBOXYLICACID, 1-[(4-BROMOPHENYL)SULFONYL]-, METHYL ESTER
- 1-[(4-Bromophenyl)sulfonyl]cyclopentanecarboxylic acid methyl ester
- methyl 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylate
- BIM-0027054.P001
- Cyclopentanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
- 160790-07-8
Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate Identification Summary Frequently Asked Questions (FAQs)
| What’s the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate formula? |
|---|
| C13H15BrO4S |
| How many atoms and what elements are included in the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate molecule? |
| 34 atom(s) - 15 Hydrogen atom(s), 13 Carbon atom(s), 4 Oxygen atom(s), 1 Sulfur atom(s), and 1 Bromine atom(s) |
| How many chemical bonds and what kind of bonds are in the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate structure? |
| 35 bond(s) - 20 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 sulfone(s) |
| What’s the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate’s molar mass? |
| 347.2248 g/mol |
| What’s the SMILES structure of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate? |
| COC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Br)cc2 |
| What’s the InChI code of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate? |
| InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3 |
| What’s the InChIKey format of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate? |
| GTCWZRDSJBFIDT-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).