Formula of 3-methylbutane-1-sulfonyl chloride (C5H11ClO2S)
Identification of 3-methylbutane-1-sulfonyl chloride Chemical Compound
Chemical Formula | C5H11ClO2S |
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Molecular Weight | 170.65734 g/mol |
IUPAC Name | 3-methylbutane-1-sulfonyl chloride |
SMILES String | CC(C)CCS(Cl)(=O)=O |
InChI | InChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3 |
InChIKey | CAOXTJCSAJIUGW-UHFFFAOYSA-N |
Chemical Formula Description
The 3-methylbutane-1-sulfonyl chloride molecule contains a total of 20 atom(s). There are 11 Hydrogen atom(s), 5 Carbon atom(s), 2 Oxygen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s). A chemical formula of 3-methylbutane-1-sulfonyl chloride can therefore be written as:
C5H11ClO2S
The chemical formula of 3-methylbutane-1-sulfonyl chloride 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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Additional Information for Identifying 3-methylbutane-1-sulfonyl chloride Molecule
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Structure Data File (SDF/MOL File) of 3-methylbutane-1-sulfonyl chloride
The structure data file (SDF/MOL File) of 3-methylbutane-1-sulfonyl chloride is available for download in the SDF page of 3-methylbutane-1-sulfonyl chloride providing the information about the atoms, bonds, connectivity and coordinates of 3-methylbutane-1-sulfonyl chloride, which is not completely available in the chemical formula representation. The 3-methylbutane-1-sulfonyl chloride structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of 3-methylbutane-1-sulfonyl chloride
The chemical structure image of 3-methylbutane-1-sulfonyl chloride is available in chemical structure page of 3-methylbutane-1-sulfonyl chloride, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of 3-methylbutane-1-sulfonyl chloride and the chemical bonds that hold the atoms together.
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Molecular weight of 3-methylbutane-1-sulfonyl chloride
The molecular weight of 3-methylbutane-1-sulfonyl chloride is available in molecular weight page of 3-methylbutane-1-sulfonyl chloride, 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 3-methylbutane-1-sulfonyl chloride.
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InChI (IUPAC International Chemical Identifier) information of 3-methylbutane-1-sulfonyl chloride
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of 3-methylbutane-1-sulfonyl chloride is:
InChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3
It can provide a standard way to encode the molecular information of 3-methylbutane-1-sulfonyl chloride 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 3-methylbutane-1-sulfonyl chloride is:
InChIKey=CAOXTJCSAJIUGW-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-methylbutane-1-sulfonyl chloride, but it needs to be linked to the full InChI to get back to the original structure of the 3-methylbutane-1-sulfonyl chloride since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-methylbutane-1-sulfonyl chloride
The 3-methylbutane-1-sulfonyl chloride compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of 3-methylbutane-1-sulfonyl chloride including the registry numbers is given below, if available:
- BBV-32062664
- 3-methyl-butane-1-sulfonyl chloride, AldrichCPR
- EN300-66646
- 3-Methylbutane-1-sulfonic acid chloride
- 3-methyl-butane-1-sulfonyl chloride
- 1-Isobutylsulfonyl chloride
- 22795-37-5
3-methylbutane-1-sulfonyl chloride Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 3-methylbutane-1-sulfonyl chloride? |
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C5H11ClO2S |
How many atoms and what are they in the 3-methylbutane-1-sulfonyl chloride structure? |
20 atom(s) - 11 Hydrogen atom(s), 5 Carbon atom(s), 2 Oxygen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what are they in the 3-methylbutane-1-sulfonyl chloride structure? |
19 bond(s) - 8 non-H bond(s), 2 multiple bond(s), 3 rotatable bond(s), 2 double bond(s), and 1 sulfone(s) |
What’s the molecular weight of 3-methylbutane-1-sulfonyl chloride? |
170.65734 g/mol |
What’s the SMILES string of 3-methylbutane-1-sulfonyl chloride? |
CC(C)CCS(Cl)(=O)=O |
What’s the InChI of 3-methylbutane-1-sulfonyl chloride? |
InChI=1S/C5H11ClO2S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3 |
What’s the InChIKey of 3-methylbutane-1-sulfonyl chloride? |
CAOXTJCSAJIUGW-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).