Structure & Deep Data of Tos-PEG5-CH2CO2tBu (C21H34O9S)
Identification of Tos-PEG5-CH2CO2tBu Chemical Compound
Chemical Formula | C21H34O9S |
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Molecular Weight | 462.55426 g/mol |
IUPAC Name | tert-butyl 14-{[(4-methylbenzene)sulfonyl]oxy}-3,6,9,12-tetraoxatetradecanoate |
SMILES String | Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCC(=O)OC(C)(C)C |
InChI | InChI=1S/C21H34O9S/c1-18-5-7-19(8-6-18)31(23,24)29-16-15-27-12-11-25-9-10-26-13-14-28-17-20(22)30-21(2,3)4/h5-8H,9-17H2,1-4H3 |
InChIKey | CZZJVKUJUYLGPU-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Tos-PEG5-CH2CO2tBu molecule contains a total of 65 bond(s). There are 31 non-H bond(s), 9 multiple bond(s), 18 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 4 ether(s) (aliphatic), and 1 sulfonate(s) (thio-/dithio-). Images of the chemical structure of Tos-PEG5-CH2CO2tBu are given below:
The 2D chemical structure image of Tos-PEG5-CH2CO2tBu is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Tos-PEG5-CH2CO2tBu are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Tos-PEG5-CH2CO2tBu is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Tos-PEG5-CH2CO2tBu. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Tos-PEG5-CH2CO2tBu is provided here.
The Tos-PEG5-CH2CO2tBu molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Tos-PEG5-CH2CO2tBu molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Tos-PEG5-CH2CO2tBu can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Tos-PEG5-CH2CO2tBu Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Tos-PEG5-CH2CO2tBu
The SMILES string of Tos-PEG5-CH2CO2tBu is Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCC(=O)OC(C)(C)C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Tos-PEG5-CH2CO2tBu.
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Structure Data File (SDF/MOL File) of Tos-PEG5-CH2CO2tBu
The structure data file (SDF/MOL File) of Tos-PEG5-CH2CO2tBu is available for download in the SDF page of Tos-PEG5-CH2CO2tBu, which provides the information about the atoms, bonds, connectivity and coordinates of Tos-PEG5-CH2CO2tBu. The Tos-PEG5-CH2CO2tBu structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Tos-PEG5-CH2CO2tBu
The molecular formula of Tos-PEG5-CH2CO2tBu is available in chemical formula page of Tos-PEG5-CH2CO2tBu, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Tos-PEG5-CH2CO2tBu
The molecular weight of Tos-PEG5-CH2CO2tBu is available in molecular weight page of Tos-PEG5-CH2CO2tBu, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Tos-PEG5-CH2CO2tBu
The Tos-PEG5-CH2CO2tBu compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Tos-PEG5-CH2CO2tBu including the various registry numbers, if available:
- BIPG1860
- Tos-PEG5-CH2CO2tBu
Tos-PEG5-CH2CO2tBu Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Tos-PEG5-CH2CO2tBu? |
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C21H34O9S |
How many atoms and what are the elements included the Tos-PEG5-CH2CO2tBu molecule? |
65 atom(s) - 34 Hydrogen atom(s), 21 Carbon atom(s), 9 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what kind of bonds are included the Tos-PEG5-CH2CO2tBu structure? |
65 bond(s) - 31 non-H bond(s), 9 multiple bond(s), 18 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 4 ether(s) (aliphatic), and 1 sulfonate(s) (thio-/dithio-) |
What’s the Tos-PEG5-CH2CO2tBu’s molecular weight? |
462.55426 g/mol |
What’s the SMILES code of Tos-PEG5-CH2CO2tBu? |
Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCC(=O)OC(C)(C)C |
What’s the InChI string of Tos-PEG5-CH2CO2tBu? |
InChI=1S/C21H34O9S/c1-18-5-7-19(8-6-18)31(23,24)29-16-15-27-12-11-25-9-10-26-13-14-28-17-20(22)30-21(2,3)4/h5-8H,9-17H2,1-4H3 |
What’s the InChIKey code of Tos-PEG5-CH2CO2tBu? |
CZZJVKUJUYLGPU-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).