SDF/Mol File of 4-tert-Butylbenzenesulfonamide (C10H15NO2S)
Identification of 4-tert-Butylbenzenesulfonamide Chemical Compound
| Chemical Formula | C10H15NO2S |
|---|---|
| Molecular Weight | 213.2966 g/mol |
| IUPAC Name | 4-tert-butylbenzene-1-sulfonamide |
| SMILES String | CC(C)(C)c1ccc(cc1)S(N)(=O)=O |
| InChI | InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) |
| InChIKey | KYDZEZNYRFJCSA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-tert-Butylbenzenesulfonamide 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 4-tert-Butylbenzenesulfonamide 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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- CAS #: 64-17-5
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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 4-tert-Butylbenzenesulfonamide Molecule
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Chemical structure of 4-tert-Butylbenzenesulfonamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-tert-Butylbenzenesulfonamide is available in chemical structure page of 4-tert-Butylbenzenesulfonamide, 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 4-tert-Butylbenzenesulfonamide
The molecular weight of 4-tert-Butylbenzenesulfonamide is available in molecular weight page of 4-tert-Butylbenzenesulfonamide, 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 4-tert-Butylbenzenesulfonamide
The chemical formula of 4-tert-Butylbenzenesulfonamide is given in chemical formula page of 4-tert-Butylbenzenesulfonamide, 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 4-tert-Butylbenzenesulfonamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-tert-Butylbenzenesulfonamide is:
InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13)
It can provide a standard way to encode the molecular information of 4-tert-Butylbenzenesulfonamide 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 4-tert-Butylbenzenesulfonamide is:
InChIKey=KYDZEZNYRFJCSA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-tert-Butylbenzenesulfonamide, but it needs to be linked to the full InChI to get back to the original structure of the 4-tert-Butylbenzenesulfonamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-tert-Butylbenzenesulfonamide
The 4-tert-Butylbenzenesulfonamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-tert-Butylbenzenesulfonamide including the registry numbers are listed below, if available:
- F0808-2042
- T6381752
- J-516004
- I01-6460
- C-11255
- AB00073666-01
- S-1550
- EN300-104409
- W7489
- B3837
- SULFAMIDE,[4-(TERT-BUTYL)PHENYL]-
- 4-tert-Butylbenzenesulphonamide, AldrichCPR
- BBV-50067219
- 4-(1,1-Dimethylethyl)benzenesulfonamide
- RTC-020675
- MFCD00068599
- AR-1G4694
- ANW-34453
- CS-M1898
- 4-(tert-butyl)benzenesulphonamide
- (4-tert-butyl)benzenesulfonamide
- 4-tert-butyl-benzenesulfonamide
- p-tert-butylbenzenesulphonamide
- p-tert-butylphenylsulfonamide
- 4-tertbutylbenzenesulfonamide
- 4-t-Butylbenzenesulphonamide
- Cambridge id 5103993
- 4-Tert-butyl benzene sulfonamide
- P-tert-Butylbenzenesulfonamide
- benzenesulfonamide, 4-(1,1-dimethylethyl)-
- 4-tert-butylbenzenesulphonamide
- 4-(tert-butyl)benzenesulfonamide
- 6292-59-7
- 4-tert-Butylbenzenesulfonamide
4-tert-Butylbenzenesulfonamide Identification Summary Frequently Asked Questions (FAQs)
| What’s the 4-tert-Butylbenzenesulfonamide formula? |
|---|
| C10H15NO2S |
| How many atoms and what elements are included in the 4-tert-Butylbenzenesulfonamide molecule? |
| 29 atom(s) - 15 Hydrogen atom(s), 10 Carbon atom(s), 1 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Sulfur atom(s) |
| How many chemical bonds and what kind of bonds are in the 4-tert-Butylbenzenesulfonamide structure? |
| 29 bond(s) - 14 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 4-tert-Butylbenzenesulfonamide’s molar mass? |
| 213.2966 g/mol |
| What’s the SMILES structure of 4-tert-Butylbenzenesulfonamide? |
| CC(C)(C)c1ccc(cc1)S(N)(=O)=O |
| What’s the InChI code of 4-tert-Butylbenzenesulfonamide? |
| InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) |
| What’s the InChIKey format of 4-tert-Butylbenzenesulfonamide? |
| KYDZEZNYRFJCSA-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).