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N-Phenylbenzenesulfonamide
CAS: 1678-25-7 | C12H11NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1678-25-7
Molecular Formula:
C12H11NO2S
Molecular Mass:
233.29 g/mol
Names and Synonyms:
N-Phenylbenzenesulfonamide
Benzenesulfonamide, N-phenyl-
Benzenesulfonanilide
N-Phenylbenzenesulfonamide
N-Benzenesulfonylaniline
NSC 30178
NSC 48357
Identifiers:
SMILES:
O=S(=O)(Nc1ccccc1)c1ccccc1
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
Key Properties
Melting Point
110 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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 | 233.29 g/mol | CAS Common Chemistry |
| 233.29200000000003 g/mol | RDKit | |
| 233.051049592 g/mol | RDKit | |
| 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 | RDKit |
