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Molecule
3,5-Diamino-2,4,6-Trimethylbenzenesulfonic Acid
CAS: 32432-55-6 · C9H14N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32432-55-6
- Molecular Formula
- C9H14N2O3S
- Molecular Mass
- 230.29 g/mol
Identifiers
CAS Registry Number
32432-55-6
SMILES
Cc1c(N)c(C)c(S(=O)(=O)O)c(C)c1N
InChI Key
PKKGGWLTUCMSSD-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Diamino-2,4,6-Trimethylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3,5-diamino-2,4,6-trimethyl- Synonym
- 3,5-Diamino-2,4,6-trimethylbenzenesulfonic acid Synonym
- Diaminomesitylenesulfonic acid Synonym
- 2,4-Diamino-1,3,5-trimethylbenzene-6-sulfonic acid Synonym
- 2,6-Diamino-1,3,5-trimethylbenzene-4-sulfonic acid Synonym
- 2,4-Diaminomesitylene-6-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.29 g/mol | CAS Common Chemistry |
| 230.28899999999996 g/mol | RDKit | |
| 230.289 g/mol | RDKit | |
| 230.282 g/mol | chempirical lib | |
| 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 |
| 1.023 | RDKit | |
| Molar Refractivity | 59.29240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 230.072513308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 230.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O3S.
