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N-(4-Hydroxyphenyl)Benzenesulfonamide
CAS: 5471-90-9 | C12H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5471-90-9
Molecular Formula:
C12H11NO3S
Molecular Mass:
249.29 g/mol
Names and Synonyms:
N-(4-Hydroxyphenyl)Benzenesulfonamide
Benzenesulfonamide, N-(4-hydroxyphenyl)-
Benzenesulfonanilide, 4′-hydroxy-
N-(4-Hydroxyphenyl)benzenesulfonamide
p-Benzenesulfonamido phenol
4-Benzenesulfonamido phenol
NSC 28472
Identifiers:
SMILES:
O=S(=O)(Nc1ccc(O)cc1)c1ccccc1
InChI:
InChI=1S/C12H11NO3S/c14-11-8-6-10(7-9-11)13-17(15,16)12-4-2-1-3-5-12/h1-9,13-14H
Key Properties
Melting Point
156 °C @ Solvent: Ethyl acetate
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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 249.29 g/mol | CAS Common Chemistry |
| 249.29100000000003 g/mol | RDKit | |
| 249.045964212 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(O)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3S/c14-11-8-6-10(7-9-11)13-17(15,16)12-4-2-1-3-5-12/h1-9,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=WHZPMLXZOSFAKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | N-(4-Hydroxyphenyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 2.1929999999999996 | RDKit |
| Molar Refractivity | 65.35730000000002 | RDKit |
