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Molecule
N-Phenylbenzenesulfonamide
CAS: 1678-25-7 · C12H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1678-25-7
- Molecular Formula
- C12H11NO2S
- Molecular Mass
- 233.29 g/mol
Identifiers
CAS Registry Number
1678-25-7
SMILES
O=S(=O)(Nc1ccccc1)c1ccccc1
InChI Key
XAUGWFWQVYXATQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H
Names and Synonyms
- N-Phenylbenzenesulfonamide Common Name
- Benzenesulfonamide, N-phenyl- Synonym
- Benzenesulfonanilide Synonym
- N-Phenylbenzenesulfonamide Synonym
- N-Benzenesulfonylaniline Synonym
- NSC 30178 Synonym
- NSC 48357 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.29 g/mol | CAS Common Chemistry |
| 233.29200000000003 g/mol | RDKit | |
| 233.292 g/mol | RDKit | |
| 233.285 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=XAUGWFWQVYXATQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | N-Phenylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.4874 | RDKit |
| Molar Refractivity | 63.69250000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 233.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO2S.
