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3,5-Diamino-2,4,6-Trimethylbenzenesulfonic Acid
CAS: 32432-55-6 | C9H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32432-55-6
Molecular Formula:
C9H14N2O3S
Molecular Mass:
230.29 g/mol
Names and Synonyms:
3,5-Diamino-2,4,6-Trimethylbenzenesulfonic Acid
Benzenesulfonic acid, 3,5-diamino-2,4,6-trimethyl-
3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid
Diaminomesitylenesulfonic acid
2,4-Diamino-1,3,5-trimethylbenzene-6-sulfonic acid
2,6-Diamino-1,3,5-trimethylbenzene-4-sulfonic acid
2,4-Diaminomesitylene-6-sulfonic acid
Identifiers:
SMILES:
Cc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N
InChI:
InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14)
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 | 230.29 g/mol | CAS Common Chemistry |
| 230.28899999999996 g/mol | RDKit | |
| 230.072513308 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C(=C(N)C(=C(N)C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N2O3S/c1-4-7(10)5(2)9(15(12,13)14)6(3)8(4)11/h10-11H2,1-3H3,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=PKKGGWLTUCMSSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.02296 | RDKit |
| Molar Refractivity | 59.29240000000001 | RDKit |
