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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
Names and Synonyms:
4-(Methylsulfonyl)Aniline
Benzenamine, 4-(methylsulfonyl)-
Aniline, p-(methylsulfonyl)-
4-(Methylsulfonyl)benzenamine
p-Aminophenyl methyl sulfone
p-(Methylsulfonyl)aniline
4-(Methylsulfonyl)aniline
4-Aminophenyl methyl sulfone
p-Mesylaniline
[(4-Aminophenyl)sulfonyl]methane
Methyl 4-aminophenyl sulfone
4-(Methanesulfonyl)aniline
4-Methylsulfonylphenylamine
NSC 229035
NSC 27552
4-Methanesulfonylphenylamine
p-[Methylsulfonyl]phenylamine
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(N)cc1
InChI:
InChI=1S/C7H9NO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Key Properties
Melting Point
133 °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 | 171.22 g/mol | CAS Common Chemistry |
| 171.221 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 43.96420000000002 | RDKit |
