Formula of Dibutyl sulfone (C8H18O2S)
Identification of Dibutyl sulfone Chemical Compound
Chemical Formula | C8H18O2S |
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Molecular Weight | 178.29232 g/mol |
IUPAC Name | 1-(butane-1-sulfonyl)butane |
SMILES String | CCCCS(=O)(=O)CCCC |
InChI | InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3 |
InChIKey | AIDFJGKWTOULTC-UHFFFAOYSA-N |
Chemical Formula Description
The Dibutyl sulfone molecule contains a total of 29 atom(s). There are 18 Hydrogen atom(s), 8 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of Dibutyl sulfone can therefore be written as:
C8H18O2S
The chemical formula of Dibutyl sulfone shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Dibutyl sulfone Molecule
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Structure Data File (SDF/MOL File) of Dibutyl sulfone
The structure data file (SDF/MOL File) of Dibutyl sulfone is available for download in the SDF page of Dibutyl sulfone providing the information about the atoms, bonds, connectivity and coordinates of Dibutyl sulfone, which is not completely available in the chemical formula representation. The Dibutyl sulfone structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Dibutyl sulfone
The chemical structure image of Dibutyl sulfone is available in chemical structure page of Dibutyl sulfone, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Dibutyl sulfone and the chemical bonds that hold the atoms together.
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Molecular weight of Dibutyl sulfone
The molecular weight of Dibutyl sulfone is available in molecular weight page of Dibutyl sulfone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Dibutyl sulfone.
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InChI (IUPAC International Chemical Identifier) information of Dibutyl sulfone
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Dibutyl sulfone is:
InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3
It can provide a standard way to encode the molecular information of Dibutyl sulfone 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 Dibutyl sulfone is:
InChIKey=AIDFJGKWTOULTC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Dibutyl sulfone, but it needs to be linked to the full InChI to get back to the original structure of the Dibutyl sulfone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Dibutyl sulfone
The Dibutyl sulfone compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Dibutyl sulfone including the registry numbers is given below, if available:
- AR-1I4063
- I14-101758
- C-31107
- M740
- MFCD00007571
- ANW-33354
- Butane,1,1'-sulfonylbis-
- 1,1'-Sulphonylbisbutane
- Butane,1'-sulfonylbis-
- Butyl sulfone (8CI)
- Butyl sulfone, 99%
- 1-butylsulfonylbutane
- Di-n-butylsulfone
- n-Butyl sulfone
- C8H18O2S
- dibutylsulfone
- (butylsulfonyl)butane
- 1-(Butylsulfonyl)butane
- Dibutyl sulphone
- Di-n-butyl sulfone
- Butane, 1,1'-sulfonylbis-
- 598-04-9
- Butyl sulfone
- Dibutyl sulfone
Dibutyl sulfone Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Dibutyl sulfone? |
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C8H18O2S |
How many atoms and what are they in the Dibutyl sulfone structure? |
29 atom(s) - 18 Hydrogen atom(s), 8 Carbon atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
How many chemical bonds and what are they in the Dibutyl sulfone structure? |
28 bond(s) - 10 non-H bond(s), 2 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), and 1 sulfone(s) |
What’s the molecular weight of Dibutyl sulfone? |
178.29232 g/mol |
What’s the SMILES string of Dibutyl sulfone? |
CCCCS(=O)(=O)CCCC |
What’s the InChI of Dibutyl sulfone? |
InChI=1S/C8H18O2S/c1-3-5-7-11(9,10)8-6-4-2/h3-8H2,1-2H3 |
What’s the InChIKey of Dibutyl sulfone? |
AIDFJGKWTOULTC-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).