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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
Names and Synonyms:
4-Tert-Butylbenzenesulfonamide
Benzenesulfonamide, 4-(1,1-dimethylethyl)-
Benzenesulfonamide, p-tert-butyl-
4-(1,1-Dimethylethyl)benzenesulfonamide
p-tert-Butylbenzenesulfonamide
p-(tert-Butyl)phenylsulfonamide
4-tert-Butylbenzenesulfonamide
NSC 9911
4-(TertButyl)benzenesulfonamide
Identifiers:
SMILES:
CC(C)(C)c1ccc(S(N)(=O)=O)cc1
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)
Key Properties
Melting Point
136-137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.30199999999996 g/mol | RDKit | |
| 213.08234972 g/mol | RDKit | |
| 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 |
| LogP | 1.6315000000000002 | RDKit |
| Molar Refractivity | 56.515200000000036 | RDKit |
