SDF/Mol File of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone (C15H13ClO2)
Identification of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone Chemical Compound
| Chemical Formula | C15H13ClO2 |
|---|---|
| Molecular Weight | 260.71522 g/mol |
| IUPAC Name | (2R,3R)-3-chloro-2-hydroxy-1,3-diphenylpropan-1-one |
| SMILES String | OC(C(Cl)c1ccccc1)C(=O)c2ccccc2 |
| InChI | InChI=1S/C15H13ClO2/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15,18H/t13-,15+/m1/s1 |
| InChIKey | IMIXHMZSTVIWAK-HIFRSBDPSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone 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 (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone 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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Additional Information for Identifying (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone Molecule
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Chemical structure of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone is available in chemical structure page of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone, 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 (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
The molecular weight of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone is available in molecular weight page of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone, 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 (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
The chemical formula of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone is given in chemical formula page of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone, 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 (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone is:
InChI=1S/C15H13ClO2/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15,18H/t13-,15+/m1/s1
It can provide a standard way to encode the molecular information of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone 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 (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone is:
InChIKey=IMIXHMZSTVIWAK-HIFRSBDPSA-N
The InChIKey may allow easier web searches for (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone, but it needs to be linked to the full InChI to get back to the original structure of the (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
The (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone including the registry numbers are listed below, if available:
- (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone
(alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone Identification Summary Frequently Asked Questions (FAQs)
| What’s the (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone formula? |
|---|
| C15H13ClO2 |
| How many atoms and what elements are included in the (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone molecule? |
| 31 atom(s) - 13 Hydrogen atom(s), 15 Carbon atom(s), 2 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone structure? |
| 32 bond(s) - 19 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ketone(s) (aromatic), 1 hydroxyl group(s), and 1 secondary alcohol(s) |
| What’s the (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone’s molar mass? |
| 260.71522 g/mol |
| What’s the SMILES structure of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone? |
| OC(C(Cl)c1ccccc1)C(=O)c2ccccc2 |
| What’s the InChI code of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone? |
| InChI=1S/C15H13ClO2/c16-13(11-7-3-1-4-8-11)15(18)14(17)12-9-5-2-6-10-12/h1-10,13,15,18H/t13-,15+/m1/s1 |
| What’s the InChIKey format of (alphaR,betaR)-alpha-Hydroxy-beta-chloro-beta-phenylpropiophenone? |
| IMIXHMZSTVIWAK-HIFRSBDPSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).