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Molecule
3,5-Diamino-4-Methylbenzenesulfonic Acid
CAS: 98-25-9 · C7H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-25-9
- Molecular Formula
- C7H10N2O3S
- Molecular Mass
- 202.24 g/mol
Identifiers
CAS Registry Number
98-25-9
SMILES
Cc1c(N)cc(S(=O)(=O)O)cc1N
InChI Key
IPQWXJDRMKGSFI-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,5-Diamino-4-Methylbenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3,5-diamino-4-methyl- Synonym
- p-Toluenesulfonic acid, 3,5-diamino- Synonym
- 3,5-Diamino-4-methylbenzenesulfonic acid Synonym
- 2,6-Diaminotoluene-4-sulfonic acid Synonym
- NSC 43299 Synonym
- 3,5-Diamino-4-methylbenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.24 g/mol | CAS Common Chemistry |
| 202.23499999999999 g/mol | RDKit | |
| 202.235 g/mol | RDKit | |
| 202.228 g/mol | chempirical lib | |
| 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 |
| 0.4061 | RDKit | |
| Molar Refractivity | 49.818400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 202.04121318 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| 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 = 202.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2O3S.
