Formula of Phenylmethanesulfonamide (C7H9NO2S)
Identification of Phenylmethanesulfonamide Chemical Compound
| Chemical Formula | C7H9NO2S |
|---|---|
| Molecular Weight | 171.21686 g/mol |
| IUPAC Name | phenylmethanesulfonamide |
| SMILES String | NS(=O)(=O)Cc1ccccc1 |
| InChI | InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) |
| InChIKey | ABOYDMHGKWRPFD-UHFFFAOYSA-N |
Chemical Formula Description
The Phenylmethanesulfonamide molecule contains a total of 20 atom(s). There are 9 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s). A chemical formula of Phenylmethanesulfonamide can therefore be written as:
C7H9NO2S
The chemical formula of Phenylmethanesulfonamide 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Phenylmethanesulfonamide Molecule
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Structure Data File (SDF/MOL File) of Phenylmethanesulfonamide
The structure data file (SDF/MOL File) of Phenylmethanesulfonamide is available for download in the SDF page of Phenylmethanesulfonamide providing the information about the atoms, bonds, connectivity and coordinates of Phenylmethanesulfonamide, which is not completely available in the chemical formula representation. The Phenylmethanesulfonamide structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of Phenylmethanesulfonamide
The chemical structure image of Phenylmethanesulfonamide is available in chemical structure page of Phenylmethanesulfonamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Phenylmethanesulfonamide and the chemical bonds that hold the atoms together.
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Molecular weight of Phenylmethanesulfonamide
The molecular weight of Phenylmethanesulfonamide is available in molecular weight page of Phenylmethanesulfonamide, 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 Phenylmethanesulfonamide.
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InChI (IUPAC International Chemical Identifier) information of Phenylmethanesulfonamide
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Phenylmethanesulfonamide is:
InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
It can provide a standard way to encode the molecular information of Phenylmethanesulfonamide 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 Phenylmethanesulfonamide is:
InChIKey=ABOYDMHGKWRPFD-UHFFFAOYSA-N
The InChIKey may allow easier web searches for Phenylmethanesulfonamide, but it needs to be linked to the full InChI to get back to the original structure of the Phenylmethanesulfonamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Phenylmethanesulfonamide
The Phenylmethanesulfonamide compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Phenylmethanesulfonamide including the registry numbers is given below, if available:
- T6891143
- C-05418
- BBV-022470
- AR-1H8628
- Z89268868
- J-519680
- I01-2875
- AF-962/00508012
- A826865
- M-4801
- VU0611281-1
- EN300-26996
- B3466
- 4CH-014337
- Q637
- CS-W005788
- MFCD00041893
- BDBM50175005
- ANW-30331
- HMS1788O16
- 1-phenyl-methane sulfonamide
- 1-(phenyl)methanesulfonamide
- 1-phenylmethane sulfonamide
- Toluenesulfonamide, alpha-
- alpha-toluene sulfonamide
- phenyl-methanesulfonamide
- 1-phenylmethylsulfonamid
- alphatoluenesulfonamide
- Toluene-alpha-sulphonamide
- F3334-0812
- Toluene-.omega.-sulfonamide
- 1-phenylmethanesulfonamide
- .alpha.-Toluenesulfonamide
- Methanesulfonamide, 1-phenyl-
- alpha-Toluenesulfonamide
- Benzylsulfonamide
- 4563-33-1
- Benzenemethanesulfonamide
Phenylmethanesulfonamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the chemical formula of Phenylmethanesulfonamide? |
|---|
| C7H9NO2S |
| How many atoms and what are they in the Phenylmethanesulfonamide structure? |
| 20 atom(s) - 9 Hydrogen atom(s), 7 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what are they in the Phenylmethanesulfonamide structure? |
| 20 bond(s) - 11 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), and 1 sulfonamide(s) (thio-/dithio-) |
| What’s the molecular weight of Phenylmethanesulfonamide? |
| 171.21686 g/mol |
| What’s the SMILES string of Phenylmethanesulfonamide? |
| NS(=O)(=O)Cc1ccccc1 |
| What’s the InChI of Phenylmethanesulfonamide? |
| InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) |
| What’s the InChIKey of Phenylmethanesulfonamide? |
| ABOYDMHGKWRPFD-UHFFFAOYSA-N |
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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).