SDF/Mol File of Tris(4-chlorophenoxy)(methyl)silane (C19H15Cl3O3Si)
Identification of Tris(4-chlorophenoxy)(methyl)silane Chemical Compound
| Chemical Formula | C19H15Cl3O3Si |
|---|---|
| Molecular Weight | 425.7642 g/mol |
| IUPAC Name | tris(4-chlorophenoxy)(methyl)silane |
| SMILES String | C[Si](Oc1ccc(Cl)cc1)(Oc2ccc(Cl)cc2)Oc3ccc(Cl)cc3 |
| InChI | InChI=1S/C19H15Cl3O3Si/c1-26(23-17-8-2-14(20)3-9-17,24-18-10-4-15(21)5-11-18)25-19-12-6-16(22)7-13-19/h2-13H,1H3 |
| InChIKey | XQEMIOZTJGKAPH-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of tris(4-chlorophenoxy)(methyl)silane 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 tris(4-chlorophenoxy)(methyl)silane 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying Tris(4-chlorophenoxy)(methyl)silane Molecule
-
Chemical structure of tris(4-chlorophenoxy)(methyl)silane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of tris(4-chlorophenoxy)(methyl)silane is available in chemical structure page of tris(4-chlorophenoxy)(methyl)silane, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of tris(4-chlorophenoxy)(methyl)silane
The molecular weight of tris(4-chlorophenoxy)(methyl)silane is available in molecular weight page of tris(4-chlorophenoxy)(methyl)silane, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of tris(4-chlorophenoxy)(methyl)silane
The chemical formula of tris(4-chlorophenoxy)(methyl)silane is given in chemical formula page of tris(4-chlorophenoxy)(methyl)silane, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of tris(4-chlorophenoxy)(methyl)silane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of tris(4-chlorophenoxy)(methyl)silane is:
InChI=1S/C19H15Cl3O3Si/c1-26(23-17-8-2-14(20)3-9-17,24-18-10-4-15(21)5-11-18)25-19-12-6-16(22)7-13-19/h2-13H,1H3
It can provide a standard way to encode the molecular information of tris(4-chlorophenoxy)(methyl)silane 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 tris(4-chlorophenoxy)(methyl)silane is:
InChIKey=XQEMIOZTJGKAPH-UHFFFAOYSA-N
The InChIKey may allow easier web searches for tris(4-chlorophenoxy)(methyl)silane, but it needs to be linked to the full InChI to get back to the original structure of the tris(4-chlorophenoxy)(methyl)silane since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of tris(4-chlorophenoxy)(methyl)silane
The tris(4-chlorophenoxy)(methyl)silane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of tris(4-chlorophenoxy)(methyl)silane including the registry numbers are listed below, if available:
None available.
Tris(4-chlorophenoxy)(methyl)silane Identification Summary Frequently Asked Questions (FAQs)
| What’s the tris(4-chlorophenoxy)(methyl)silane formula? |
|---|
| C19H15Cl3O3Si |
| How many atoms and what elements are included in the tris(4-chlorophenoxy)(methyl)silane molecule? |
| 41 atom(s) - 15 Hydrogen atom(s), 19 Carbon atom(s), 3 Oxygen atom(s), and 3 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the tris(4-chlorophenoxy)(methyl)silane structure? |
| 43 bond(s) - 28 non-H bond(s), 18 multiple bond(s), 6 rotatable bond(s), 18 aromatic bond(s), and 3 six-membered ring(s) |
| What’s the tris(4-chlorophenoxy)(methyl)silane’s molar mass? |
| 425.7642 g/mol |
| What’s the SMILES structure of tris(4-chlorophenoxy)(methyl)silane? |
| C[Si](Oc1ccc(Cl)cc1)(Oc2ccc(Cl)cc2)Oc3ccc(Cl)cc3 |
| What’s the InChI code of tris(4-chlorophenoxy)(methyl)silane? |
| InChI=1S/C19H15Cl3O3Si/c1-26(23-17-8-2-14(20)3-9-17,24-18-10-4-15(21)5-11-18)25-19-12-6-16(22)7-13-19/h2-13H,1H3 |
| What’s the InChIKey format of tris(4-chlorophenoxy)(methyl)silane? |
| XQEMIOZTJGKAPH-UHFFFAOYSA-N |
32
The contents of this page can freely be shared if cited as follows:
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).