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Molecule
2-Aminophenol-4,6-Disulfonic Acid
CAS: 120-98-9 · C6H7NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-98-9
- Molecular Formula
- C6H7NO7S2
- Molecular Mass
- 269.26 g/mol
Identifiers
CAS Registry Number
120-98-9
SMILES
Nc1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1O
InChI Key
HTYRTGGIOAMLRR-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)
Names and Synonyms
- 2-Aminophenol-4,6-Disulfonic Acid Systematic Name
- 1,3-Benzenedisulfonic acid, 5-amino-4-hydroxy- Synonym
- m-Benzenedisulfonic acid, 5-amino-4-hydroxy- Synonym
- 1-Phenol-2,4-disulfonic acid, 6-amino- Synonym
- 5-Amino-4-hydroxy-1,3-benzenedisulfonic acid Synonym
- 5-Amino-4-hydroxy-m-benzenedisulfonic acid Synonym
- 6-Amino-1-phenol-2,4-disulfonic acid Synonym
- 2-Aminophenol-4,6-disulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.26 g/mol | CAS Common Chemistry |
| 269.256 g/mol | RDKit | |
| 269.242 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=C(O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HTYRTGGIOAMLRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Aminophenol-4,6-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 154.98999999999998 Ų | RDKit |
| 154.99 Ų | RDKit | |
| LogP | -0.5322 | RDKit |
| Molar Refractivity | 52.1484 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.96639356400004 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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120
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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.
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MW = 269.26 g/mol. Edit any field — others recompute live.
