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2-Amino-4-(Methylsulfonyl)Phenol
CAS: 98-30-6 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-30-6
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
2-Amino-4-(Methylsulfonyl)Phenol
Phenol, 2-amino-4-(methylsulfonyl)-
2-Amino-4-(methylsulfonyl)phenol
4-Methylsulfonyl-2-aminophenol
2-Hydroxy-5-methylsulfonylaniline
3-Amino-4-hydroxyphenyl methyl sulfone
2-Amino-4-(methanesulfonyl)phenol
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(O)c(N)c1
InChI:
InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
Key Properties
Melting Point
153-154 °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 | 187.22 g/mol | CAS Common Chemistry |
| 187.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFLMBHYNCSYPOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 2-Amino-4-(methylsulfonyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.3779000000000002 | RDKit |
| Molar Refractivity | 45.62900000000002 | RDKit |
