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Molecule
5-Sulfosalicylic Acid
CAS: 97-05-2 · C7H6O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 97-05-2
- Molecular Formula
- C7H6O6S
- Molecular Mass
- 218.19 g/mol
Identifiers
CAS Registry Number
97-05-2
SMILES
O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChI Key
YCPXWRQRBFJBPZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)
Names and Synonyms
- 5-Sulfosalicylic Acid Systematic Name
- SSA Synonym
- Benzoic acid, 2-hydroxy-5-sulfo- Synonym
- Salicylic acid, 5-sulfo- Synonym
- 2-Hydroxy-5-sulfobenzoic acid Synonym
- 3-Carboxy-4-hydroxybenzenesulfonic acid Synonym
- 5-Sulfosalicylic acid Synonym
- Sulfosalicylic acid Synonym
- Salicylsulfonic acid Synonym
- Sulphosalicylic acid Synonym
- 5-Sulphosalicylic acid Synonym
- 5-(Hydroxysulfonyl)salicylic acid Synonym
- NSC 190565 Synonym
- NSC 4741 Synonym
- 5-Sulfosalicyclic acid Synonym
- FD Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.19 g/mol | CAS Common Chemistry |
| 218.186 g/mol | RDKit | |
| 218.179 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Sulfosalicylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Sulfosalicylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.9 Ų | RDKit |
| LogP | 0.3371 | RDKit |
| Molar Refractivity | 44.88070000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.98850891200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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40
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 = 218.19 g/mol. Edit any field — others recompute live.
