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Molecule
3-Amino-2-Hydroxy-5-Sulfobenzoic Acid
CAS: 6201-86-1 · C7H7NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6201-86-1
- Molecular Formula
- C7H7NO6S
- Molecular Mass
- 233.20 g/mol
Identifiers
CAS Registry Number
6201-86-1
SMILES
Nc1cc(S(=O)(=O)O)cc(C(=O)O)c1O
InChI Key
ZLTOYIGWKLTQBJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Amino-2-Hydroxy-5-Sulfobenzoic Acid Synonym
- Benzoic acid, 3-amino-2-hydroxy-5-sulfo- Synonym
- Salicylic acid, 3-amino-5-sulfo- Synonym
- 3-Amino-2-hydroxy-5-sulfobenzoic acid Synonym
- 3-Amino-5-sulfosalicylic acid Synonym
- 3-Amino-4-hydroxy-5-carboxybenzenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.20 g/mol | CAS Common Chemistry |
| 233.201 g/mol | RDKit | |
| 233.194 g/mol | chempirical lib | |
| 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 |
| 137.92 Ų | RDKit | |
| LogP | -0.08070000000000027 | RDKit |
| -0.0807 | RDKit | |
| Molar Refractivity | 49.2931 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 232.999407944 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
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 = 233.20 g/mol. Edit any field — others recompute live.
