Back to Search
Molecule
3-Amino-4-Methylbenzenesulfonic Acid
CAS: 618-03-1 · C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 618-03-1
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
618-03-1
SMILES
Cc1ccc(S(=O)(=O)O)cc1N
InChI Key
DTNODBHGOLWROS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
Names and Synonyms
- 3-Amino-4-Methylbenzenesulfonic Acid Synonym
- Benzenesulfonic acid, 3-amino-4-methyl- Synonym
- p-Toluenesulfonic acid, 3-amino- Synonym
- 3-Amino-4-methylbenzenesulfonic acid Synonym
- 3-Amino-p-toluenesulfonic acid Synonym
- 2-Amino-4-toluenesulfonic acid Synonym
- 1-Amino-2-methyl-5-benzenesulfonic acid Synonym
- 2-Methyl-5-sulfoaniline Synonym
- NSC 7922 Synonym
- 3-Amino-4-methylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DTNODBHGOLWROS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 | 0.8239200000000002 | RDKit |
| 0.8239 | RDKit | |
| Molar Refractivity | 45.406000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.030314148 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 = 187.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3S.
