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Molecule
Phenylmethanesulfonamide
CAS: 4563-33-1 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4563-33-1
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
4563-33-1
SMILES
NS(=O)(=O)Cc1ccccc1
InChI Key
ABOYDMHGKWRPFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
Names and Synonyms
- Phenylmethanesulfonamide Common Name
- Benzenemethanesulfonamide Synonym
- α-Toluenesulfonamide Synonym
- Phenylmethanesulfonamide Synonym
- Benzylsulfonamide Synonym
- 1-Phenylmethanesulfonamide Synonym
- Griltex PS 7200 Synonym
- NSC 28899 Synonym
- Alpha-toluenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 171.214 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ABOYDMHGKWRPFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.5 °C | CAS Common Chemistry |
| Name | Phenylmethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 0.47510000000000013 | RDKit |
| 0.4751 | RDKit | |
| Molar Refractivity | 43.253200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
