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Molecule
5-Amino-1-Hydroxy-3-Naphthalenesulfonic Acid
CAS: 489-78-1 · C10H9NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 489-78-1
- Molecular Formula
- C10H9NO4S
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
489-78-1
SMILES
Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChI Key
GGZZISOUXJHYOY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
Names and Synonyms
- 5-Amino-1-Hydroxy-3-Naphthalenesulfonic Acid Synonym
- 2-Naphthalenesulfonic acid, 8-amino-4-hydroxy- Synonym
- 1-Naphthol-3-sulfonic acid, 5-amino- Synonym
- 8-Amino-4-hydroxy-2-naphthalenesulfonic acid Synonym
- 1-Amino-5-hydroxy-7-sulfonaphthalene Synonym
- M acid Synonym
- NSC 2602 Synonym
- M acid (sulfonic acid) Synonym
- 5-Amino-1-hydroxy-3-naphthalenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.25 g/mol | CAS Common Chemistry |
| 239.25199999999998 g/mol | RDKit | |
| 239.252 g/mol | RDKit | |
| 239.245 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=C(O)C=2C=CC=C(N)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-9-3-1-2-7-8(9)4-6(5-10(7)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GGZZISOUXJHYOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1-hydroxy-3-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.62 Ų | RDKit |
| LogP | 1.3743 | RDKit |
| Molar Refractivity | 59.83980000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 239.025228768 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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200 ppm
180
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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 = 239.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO4S.
