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Molecule
5-Amino-2-Naphthalenesulfonic Acid
CAS: 119-79-9 · C10H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-79-9
- Molecular Formula
- C10H9NO3S
- Molecular Mass
- 223.25 g/mol
Identifiers
CAS Registry Number
119-79-9
SMILES
Nc1cccc2cc(S(=O)(=O)O)ccc12
InChI Key
UWPJYQYRSWYIGZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
Names and Synonyms
- 5-Amino-2-Naphthalenesulfonic Acid Systematic Name
- 2-Naphthalenesulfonic acid, 5-amino- Synonym
- 5-Amino-2-naphthalenesulfonic acid Synonym
- Cleve's β-acid Synonym
- 1,6-Cleve's acid Synonym
- 1-Naphthylamine-6-sulfonic acid Synonym
- 5-Naphthylamine-2-sulfonic acid Synonym
- 1-Amino-6-sulfonaphthalene Synonym
- 1-Amino-6-naphthalenesulfonic acid Synonym
- 6-Sulfo-1-naphthylamine Synonym
- Cleve's acid Synonym
- NSC 31506 Synonym
- NSC 4984 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.25 g/mol | CAS Common Chemistry |
| 223.253 g/mol | RDKit | |
| 223.246 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=2C(N)=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.6687 | RDKit |
| Molar Refractivity | 58.17500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.030314148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 223.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3S.
