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4-Amino-3-Methylbenzenesulfonic Acid
CAS: 98-33-9 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-33-9
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
4-Amino-3-Methylbenzenesulfonic Acid
Benzenesulfonic acid, 4-amino-3-methyl-
m-Toluenesulfonic acid, 4-amino-
4-Amino-3-methylbenzenesulfonic acid
2-Amino-5-toluenesulfonic acid
4-Amino-m-toluenesulfonic acid
6-Aminotoluene-3-sulfonic acid
2-Methyl-4-sulfoaniline
2-Methylaniline-4-sulfonic acid
NSC 7545
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)O)ccc1N
InChI:
InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
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)(O)C1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WQTCZINVPXJNEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-3-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 0.82392 | RDKit |
| Molar Refractivity | 45.40600000000001 | RDKit |
