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Molecule
N-Phenylmethanesulfonamide
CAS: 1197-22-4 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1197-22-4
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
1197-22-4
SMILES
CS(=O)(=O)Nc1ccccc1
InChI Key
LBTPIFQNEKOAIM-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-11(9,10)8-7-5-3-2-4-6-7/h2-6,8H,1H3
Names and Synonyms
- N-Phenylmethanesulfonamide Common Name
- Methanesulfonamide, N-phenyl- Synonym
- Methanesulfonanilide Synonym
- N-Phenylmethanesulfonamide Synonym
- Methanesulfanilide Synonym
- N-Mesylaniline Synonym
- Methylsulfonanilide Synonym
- N-(Methylsulfonyl)aniline Synonym
- NSC 11329 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22100000000003 g/mol | RDKit | |
| 171.221 g/mol | RDKit | |
| 171.214 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-11(9,10)8-7-5-3-2-4-6-7/h2-6,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LBTPIFQNEKOAIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | N-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 | 46.17 Ų | RDKit |
| LogP | 1.0581 | RDKit |
| Molar Refractivity | 44.908500000000025 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
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1
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200 ppm
180
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20
0 ppm
| 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.
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
