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Molecule
N-(4-Hydroxyphenyl)Benzenesulfonamide
CAS: 5471-90-9 · C12H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5471-90-9
- Molecular Formula
- C12H11NO3S
- Molecular Mass
- 249.29 g/mol
Identifiers
CAS Registry Number
5471-90-9
SMILES
O=S(=O)(Nc1ccc(O)cc1)c1ccccc1
InChI Key
WHZPMLXZOSFAKY-UHFFFAOYSA-N
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
Names and Synonyms
- N-(4-Hydroxyphenyl)Benzenesulfonamide Common Name
- Benzenesulfonamide, N-(4-hydroxyphenyl)- Synonym
- Benzenesulfonanilide, 4′-hydroxy- Synonym
- N-(4-Hydroxyphenyl)benzenesulfonamide Synonym
- p-Benzenesulfonamido phenol Synonym
- 4-Benzenesulfonamido phenol Synonym
- NSC 28472 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.29 g/mol | CAS Common Chemistry |
| 249.29100000000003 g/mol | RDKit | |
| 249.291 g/mol | RDKit | |
| 249.284 g/mol | chempirical lib | |
| 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 |
| 2.193 | RDKit | |
| Molar Refractivity | 65.35730000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 249.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO3S.
