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3-Amino-2-Hydroxy-5-Sulfobenzoic Acid
CAS: 6201-86-1 | C7H7NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6201-86-1
Molecular Formula:
C7H7NO6S
Molecular Mass:
233.20 g/mol
Names and Synonyms:
3-Amino-2-Hydroxy-5-Sulfobenzoic Acid
Benzoic acid, 3-amino-2-hydroxy-5-sulfo-
Salicylic acid, 3-amino-5-sulfo-
3-Amino-2-hydroxy-5-sulfobenzoic acid
3-Amino-5-sulfosalicylic acid
3-Amino-4-hydroxy-5-carboxybenzenesulfonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
InChI:
InChI=1S/C7H7NO6S/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11/h1-2,9H,8H2,(H,10,11)(H,12,13,14)
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 | 233.20 g/mol | CAS Common Chemistry |
| 233.201 g/mol | RDKit | |
| 232.999407944 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC(N)=C1O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO6S/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11/h1-2,9H,8H2,(H,10,11)(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLTOYIGWKLTQBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-hydroxy-5-sulfobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.92000000000002 Ų | RDKit |
| LogP | -0.08070000000000027 | RDKit |
| Molar Refractivity | 49.2931 | RDKit |
