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Molecule
3-Amino-4-Hydroxybenzenesulfonic Acid
CAS: 98-37-3 · C6H7NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-37-3
- Molecular Formula
- C6H7NO4S
- Molecular Mass
- 189.19 g/mol
Identifiers
CAS Registry Number
98-37-3
SMILES
Nc1cc(S(=O)(=O)O)ccc1O
InChI Key
ULUIMLJNTCECJU-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11)
Names and Synonyms
- 3-Amino-4-Hydroxybenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-amino-4-hydroxy- Synonym
- Metanilic acid, 4-hydroxy- Synonym
- 1-Phenol-4-sulfonic acid, 2-amino- Synonym
- 3-Amino-4-hydroxybenzenesulfonic acid Synonym
- o-Aminophenol-p-sulfonic acid Synonym
- 2-Aminophenol-4-sulfonic acid Synonym
- 4-Hydroxy-3-aminobenzenesulfonic acid Synonym
- 1-Hydroxy-2-aminobenzene-4-sulfonic acid Synonym
- 2-Amino-1-phenol-4-sulfonic acid Synonym
- 2-Hydroxy-5-sulfoaniline Synonym
- 2-Amino-4-sulfophenol Synonym
- 1-Amino-2-hydroxy-5-benzenesulfonic acid Synonym
- NSC 1491 Synonym
- 3-Amino-4-hydroxybenzene-1-sulfonic acid Synonym
- 2-Amino-1-hydroxybenzene-4-sulphonic acid Synonym
- 3-Azaniumyl-4-hydroxybenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.19 g/mol | CAS Common Chemistry |
| 189.192 g/mol | RDKit | |
| 189.185 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO4S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3,8H,7H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ULUIMLJNTCECJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | 3-Amino-4-hydroxybenzenesulfonic 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 | 100.62 Ų | RDKit |
| LogP | 0.22109999999999985 | RDKit |
| 0.2211 | RDKit | |
| Molar Refractivity | 42.333800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.009578704 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 189.19 g/mol. Edit any field — others recompute live.
