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Molecule
2,5-Diaminobenzenesulfonic Acid
CAS: 88-45-9 · C6H8N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-45-9
- Molecular Formula
- C6H8N2O3S
- Molecular Mass
- 188.21 g/mol
Identifiers
CAS Registry Number
88-45-9
SMILES
Nc1ccc(N)c(S(=O)(=O)O)c1
InChI Key
HEAHMJLHQCESBZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
Names and Synonyms
- 2,5-Diaminobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2,5-diamino- Synonym
- 2,5-Diaminobenzenesulfonic acid Synonym
- p-Phenylenediaminesulfonic acid Synonym
- p-Phenylenediamine-2-sulfonic acid Synonym
- 1,4-Diaminobenzene-2-sulfonic acid Synonym
- 1,4-Phenylenediamine-2-sulfonic acid Synonym
- 1,4-Diamino-2-benzenesulfonic acid Synonym
- 1,4-Phenylenediamine-3-sulfonic acid Synonym
- 2,5-Diaminophenyl-1-sulfonic acid Synonym
- 2-Sulfo-1,4-phenylenediamine Synonym
- 2,5-Diaminobenzene-1-sulfonic acid Synonym
- 1,4-Diaminobenzene-3-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.21 g/mol | CAS Common Chemistry |
| 188.20800000000003 g/mol | RDKit | |
| 188.208 g/mol | RDKit | |
| 188.201 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HEAHMJLHQCESBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >309 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2,5-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 | 106.41000000000001 Ų | RDKit |
| 106.41 Ų | RDKit | |
| LogP | 0.09770000000000012 | RDKit |
| 0.0977 | RDKit | |
| Molar Refractivity | 45.0814 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...
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200 ppm
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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 = 188.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O3S.
