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Molecule
3,4-Diaminobenzenesulfonic Acid
CAS: 7474-78-4 · C6H8N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7474-78-4
- Molecular Formula
- C6H8N2O3S
- Molecular Mass
- 188.21 g/mol
Identifiers
CAS Registry Number
7474-78-4
SMILES
Nc1ccc(S(=O)(=O)O)cc1N
InChI Key
FKSRSWQTEJTBMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
Names and Synonyms
- 3,4-Diaminobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3,4-diamino- Synonym
- 3,4-Diaminobenzenesulfonic acid Synonym
- NSC 401086 Synonym
- 4-Amino-3-ammoniobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.21 g/mol | CAS Common Chemistry |
| 188.208 g/mol | RDKit | |
| 188.201 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FKSRSWQTEJTBMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3,4-Diaminobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.09769999999999995 | RDKit |
| 0.0977 | RDKit | |
| Molar Refractivity | 45.081399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.025563116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 188.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O3S.
