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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
Names and Synonyms:
5-Sulfosalicylic Acid
Benzoic acid, 2-hydroxy-5-sulfo-
Salicylic acid, 5-sulfo-
2-Hydroxy-5-sulfobenzoic acid
3-Carboxy-4-hydroxybenzenesulfonic acid
5-Sulfosalicylic acid
Sulfosalicylic acid
Salicylsulfonic acid
Sulphosalicylic acid
5-Sulphosalicylic acid
SSA
5-(Hydroxysulfonyl)salicylic acid
NSC 190565
NSC 4741
5-Sulfosalicyclic acid
FD
Identifiers:
SMILES:
O=C(O)c1cc(S(=O)(=O)O)ccc1O
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)
Key Properties
Melting Point
120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.19 g/mol | CAS Common Chemistry |
| 218.186 g/mol | RDKit | |
| 217.98850891200001 g/mol | RDKit | |
| 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 |
| 5-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 | RDKit |
