Back to Search
Molecule
4-(Methylsulfonyl)Aniline
CAS: 5470-49-5 · C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5470-49-5
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
5470-49-5
SMILES
CS(=O)(=O)c1ccc(N)cc1
InChI Key
XJEVFFNOMKXBLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Names and Synonyms
- 4-(Methylsulfonyl)Aniline Systematic Name
- Benzenamine, 4-(methylsulfonyl)- Synonym
- Aniline, p-(methylsulfonyl)- Synonym
- 4-(Methylsulfonyl)benzenamine Synonym
- p-Aminophenyl methyl sulfone Synonym
- p-(Methylsulfonyl)aniline Synonym
- 4-(Methylsulfonyl)aniline Synonym
- 4-Aminophenyl methyl sulfone Synonym
- p-Mesylaniline Synonym
- [(4-Aminophenyl)sulfonyl]methane Synonym
- Methyl 4-aminophenyl sulfone Synonym
- 4-(Methanesulfonyl)aniline Synonym
- 4-Methylsulfonylphenylamine Synonym
- NSC 229035 Synonym
- NSC 27552 Synonym
- 4-Methanesulfonylphenylamine Synonym
- p-[Methylsulfonyl]phenylamine 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)(C1=CC=C(N)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XJEVFFNOMKXBLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.16 Ų | RDKit |
| LogP | 0.6723000000000002 | RDKit |
| 0.6723 | RDKit | |
| Molar Refractivity | 43.96420000000002 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
Convert
Quick conversion
MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
