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3,5-Diamino-4-Methylbenzenesulfonic Acid
CAS: 98-25-9 | C7H10N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-25-9
Molecular Formula:
C7H10N2O3S
Molecular Mass:
202.24 g/mol
Names and Synonyms:
3,5-Diamino-4-Methylbenzenesulfonic Acid
Benzenesulfonic acid, 3,5-diamino-4-methyl-
p-Toluenesulfonic acid, 3,5-diamino-
3,5-Diamino-4-methylbenzenesulfonic acid
2,6-Diaminotoluene-4-sulfonic acid
NSC 43299
3,5-Diamino-4-methylbenzene-1-sulfonic acid
Identifiers:
SMILES:
Cc1c(N)cc(S(=O)(=O)O)cc1N
InChI:
InChI=1S/C7H10N2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12)
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 | 202.24 g/mol | CAS Common Chemistry |
| 202.23499999999999 g/mol | RDKit | |
| 202.04121318 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3S/c1-4-6(8)2-5(3-7(4)9)13(10,11)12/h2-3H,8-9H2,1H3,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IPQWXJDRMKGSFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Diamino-4-methylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.41 Ų | RDKit |
| LogP | 0.4061200000000001 | RDKit |
| Molar Refractivity | 49.818400000000004 | RDKit |
