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Molecule
1-Amino-2-Naphthol-4-Sulfonic Acid
CAS: 116-63-2 · C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116-63-2
- Molecular Formula
- C10H9NO4S
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
116-63-2
SMILES
Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChI Key
RXCMFQDTWCCLBL-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
Names and Synonyms
- 1-Amino-2-Naphthol-4-Sulfonic Acid Systematic Name
- 1-Naphthalenesulfonic acid, 4-amino-3-hydroxy- Synonym
- 2-Naphthol-4-sulfonic acid, 1-amino- Synonym
- 4-Amino-3-hydroxy-1-naphthalenesulfonic acid Synonym
- 4-Amino-3-naphthol-1-sulfonic acid Synonym
- 1-Amino-2-hydroxy-4-sulfonaphthalene Synonym
- 1-Amino-2-hydroxy-4-naphthalenesulfonic acid Synonym
- 1-Amino-2-naphthol-4-sulfonic acid Synonym
- 1-Amino-4-sulfo-2-naphthol Synonym
- 2-Hydroxy-4-sulfo-1-naphthylamine Synonym
- 1,2,4-Acid Synonym
- 1-Amino-2-naphthol-4-sulfonate Synonym
- 3-Hydroxy-4-amino-1-naphthalenesulfonic acid Synonym
- NSC 25061 Synonym
- NSC 4986 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.25 g/mol | CAS Common Chemistry |
| 239.252 g/mol | RDKit | |
| 239.245 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC(O)=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-10-7-4-2-1-3-6(7)9(5-8(10)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RXCMFQDTWCCLBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Amino-2-naphthol-4-sulfonic 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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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.
