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Molecule
Benzenesulfonamide
CAS: 98-10-2 · C6H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-10-2
- Molecular Formula
- C6H7NO2S
- Molecular Mass
- 157.19 g/mol
Identifiers
CAS Registry Number
98-10-2
SMILES
NS(=O)(=O)c1ccccc1
InChI Key
KHBQMWCZKVMBLN-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
Names and Synonyms
- Benzenesulfonamide Common Name
- Benzenesulfonamide Synonym
- Benzenesulphonamide Synonym
- M and B 7973 Synonym
- Phenylsulfonamide Synonym
- NSC 5341 Synonym
- NSC 85506 Synonym
- Benzenesulfonyl amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.19 g/mol | CAS Common Chemistry |
| 157.194 g/mol | RDKit | |
| 157.187 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 0.3340000000000002 | RDKit |
| 0.334 | RDKit | |
| Molar Refractivity | 37.81520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.019749464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 157.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2S.
