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Benzenesulfonamide
CAS: 98-10-2 | C6H7NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
98-10-2
Molecular Formula:
C6H7NO2S
Molecular Mass:
157.19 g/mol
Names and Synonyms:
Benzenesulfonamide
Benzenesulfonamide
Benzenesulphonamide
M and B 7973
Phenylsulfonamide
NSC 5341
NSC 85506
Benzenesulfonyl amine
Identifiers:
SMILES:
NS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Key Properties
Melting Point
151 °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 | 157.19 g/mol | CAS Common Chemistry |
| 157.194 g/mol | RDKit | |
| 157.019749464 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KHBQMWCZKVMBLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.3340000000000002 | RDKit |
| Molar Refractivity | 37.81520000000002 | RDKit |
