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Molecule
4-Tert-Butylbenzenesulfonamide
CAS: 6292-59-7 · C10H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6292-59-7
- Molecular Formula
- C10H15NO2S
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
6292-59-7
SMILES
CC(C)(C)c1ccc(S(N)(=O)=O)cc1
InChI Key
KYDZEZNYRFJCSA-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Tert-Butylbenzenesulfonamide Synonym
- Benzenesulfonamide, 4-(1,1-dimethylethyl)- Synonym
- Benzenesulfonamide, p-tert-butyl- Synonym
- 4-(1,1-Dimethylethyl)benzenesulfonamide Synonym
- p-tert-Butylbenzenesulfonamide Synonym
- p-(tert-Butyl)phenylsulfonamide Synonym
- 4-tert-Butylbenzenesulfonamide Synonym
- NSC 9911 Synonym
- 4-(TertButyl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.30199999999996 g/mol | RDKit | |
| 213.302 g/mol | RDKit | |
| 213.295 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=KYDZEZNYRFJCSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 4-tert-Butylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 1.6315000000000002 | RDKit |
| 1.6315 | RDKit | |
| Molar Refractivity | 56.515200000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 213.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 213.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2S.
