SDF/Mol File of {[(trichloromethyl)sulfanyl]oxy}cyclohexane (C7H11Cl3OS)
Identification of {[(trichloromethyl)sulfanyl]oxy}cyclohexane Chemical Compound
Chemical Formula | C7H11Cl3OS |
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Molecular Weight | 249.58474 g/mol |
IUPAC Name | {[(trichloromethyl)sulfanyl]oxy}cyclohexane |
SMILES String | ClC(Cl)(Cl)SOC1CCCCC1 |
InChI | InChI=1S/C7H11Cl3OS/c8-7(9,10)12-11-6-4-2-1-3-5-6/h6H,1-5H2 |
InChIKey | QVBBZKIZUPXVSN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of {[(trichloromethyl)sulfanyl]oxy}cyclohexane 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane Molecule
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Chemical structure of {[(trichloromethyl)sulfanyl]oxy}cyclohexane
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of {[(trichloromethyl)sulfanyl]oxy}cyclohexane is available in chemical structure page of {[(trichloromethyl)sulfanyl]oxy}cyclohexane, 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane
The molecular weight of {[(trichloromethyl)sulfanyl]oxy}cyclohexane is available in molecular weight page of {[(trichloromethyl)sulfanyl]oxy}cyclohexane, 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane
The chemical formula of {[(trichloromethyl)sulfanyl]oxy}cyclohexane is given in chemical formula page of {[(trichloromethyl)sulfanyl]oxy}cyclohexane, 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane
An alternative way of expressing structural information in text format is InChI. The full standard InChI of {[(trichloromethyl)sulfanyl]oxy}cyclohexane is:
InChI=1S/C7H11Cl3OS/c8-7(9,10)12-11-6-4-2-1-3-5-6/h6H,1-5H2
It can provide a standard way to encode the molecular information of {[(trichloromethyl)sulfanyl]oxy}cyclohexane 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 {[(trichloromethyl)sulfanyl]oxy}cyclohexane is:
InChIKey=QVBBZKIZUPXVSN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for {[(trichloromethyl)sulfanyl]oxy}cyclohexane, but it needs to be linked to the full InChI to get back to the original structure of the {[(trichloromethyl)sulfanyl]oxy}cyclohexane since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of {[(trichloromethyl)sulfanyl]oxy}cyclohexane
The {[(trichloromethyl)sulfanyl]oxy}cyclohexane compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of {[(trichloromethyl)sulfanyl]oxy}cyclohexane including the registry numbers are listed below, if available:
None available.
{[(trichloromethyl)sulfanyl]oxy}cyclohexane Identification Summary Frequently Asked Questions (FAQs)
What’s the {[(trichloromethyl)sulfanyl]oxy}cyclohexane formula? |
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C7H11Cl3OS |
How many atoms and what elements are included in the {[(trichloromethyl)sulfanyl]oxy}cyclohexane molecule? |
23 atom(s) - 11 Hydrogen atom(s), 7 Carbon atom(s), 1 Oxygen atom(s), 1 Sulfur atom(s), and 3 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the {[(trichloromethyl)sulfanyl]oxy}cyclohexane structure? |
23 bond(s) - 12 non-H bond(s), 2 rotatable bond(s), and 1 six-membered ring(s) |
What’s the {[(trichloromethyl)sulfanyl]oxy}cyclohexane’s molar mass? |
249.58474 g/mol |
What’s the SMILES structure of {[(trichloromethyl)sulfanyl]oxy}cyclohexane? |
ClC(Cl)(Cl)SOC1CCCCC1 |
What’s the InChI code of {[(trichloromethyl)sulfanyl]oxy}cyclohexane? |
InChI=1S/C7H11Cl3OS/c8-7(9,10)12-11-6-4-2-1-3-5-6/h6H,1-5H2 |
What’s the InChIKey format of {[(trichloromethyl)sulfanyl]oxy}cyclohexane? |
QVBBZKIZUPXVSN-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).