SDF/Mol File of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol (C6H2Cl4F6O)
Identification of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol Chemical Compound
| Chemical Formula | C6H2Cl4F6O |
|---|---|
| Molecular Weight | 345.8807 g/mol |
| IUPAC Name | (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol |
| SMILES String | OC1C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl |
| InChI | InChI=1S/C6H2Cl4F6O/c7-2(8)1(17)3(11,12)5(13,14)6(15,16)4(2,9)10/h1,17H/t1-/m0/s1 |
| InChIKey | PCHCANFOEWTWLU-SFOWXEAESA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol 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 (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol 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 (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol Molecule
-
Chemical structure of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol is available in chemical structure page of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol
The molecular weight of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol is available in molecular weight page of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol, 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 (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol
The chemical formula of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol is given in chemical formula page of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol, 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 (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol is:
InChI=1S/C6H2Cl4F6O/c7-2(8)1(17)3(11,12)5(13,14)6(15,16)4(2,9)10/h1,17H/t1-/m0/s1
It can provide a standard way to encode the molecular information of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol 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 (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol is:
InChIKey=PCHCANFOEWTWLU-SFOWXEAESA-N
The InChIKey may allow easier web searches for (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol, but it needs to be linked to the full InChI to get back to the original structure of the (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol
The (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol including the registry numbers are listed below, if available:
None available.
(1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol Identification Summary Frequently Asked Questions (FAQs)
| What’s the (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol formula? |
|---|
| C6H2Cl4F6O |
| How many atoms and what elements are included in the (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol molecule? |
| 19 atom(s) - 2 Hydrogen atom(s), 6 Carbon atom(s), 1 Oxygen atom(s), 6 Fluorine atom(s), and 4 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol structure? |
| 19 bond(s) - 17 non-H bond(s), 1 six-membered ring(s), 1 hydroxyl group(s), and 1 secondary alcohol(s) |
| What’s the (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol’s molar mass? |
| 345.8807 g/mol |
| What’s the SMILES structure of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol? |
| OC1C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)C1(Cl)Cl |
| What’s the InChI code of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol? |
| InChI=1S/C6H2Cl4F6O/c7-2(8)1(17)3(11,12)5(13,14)6(15,16)4(2,9)10/h1,17H/t1-/m0/s1 |
| What’s the InChIKey format of (1R)-2,2,3,3-tetrachloro-4,4,5,5,6,6-hexafluorocyclohexan-1-ol? |
| PCHCANFOEWTWLU-SFOWXEAESA-N |
34
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).