Back to Search
Molecule
2-Amino-1-Naphthol-4-Sulfonic Acid
CAS: 567-13-5 · C10H9NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 567-13-5
- Molecular Formula
- C10H9NO4S
- Molecular Mass
- 239.25 g/mol
Identifiers
CAS Registry Number
567-13-5
SMILES
Nc1cc(S(=O)(=O)O)c2ccccc2c1O
InChI Key
YFGOOWJUPKTAPF-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,11H2,(H,13,14,15)
Names and Synonyms
- 2-Amino-1-Naphthol-4-Sulfonic Acid Synonym
- 1-Naphthalenesulfonic acid, 3-amino-4-hydroxy- Synonym
- 3-Amino-4-hydroxy-1-naphthalenesulfonic acid Synonym
- 2-Amino-1-naphthol-4-sulfonic acid Synonym
- 2-Amino-1-hydroxy-4-naphthalenesulfonic ad Synonym
- 3-Amino-4-hydroxy-1-naphthalenesulphonic acid Synonym
- 3-Amino-4-hydroxynaphthalene-1-sulphonic acid 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(N)=C(O)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO4S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5,12H,11H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YFGOOWJUPKTAPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-1-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 | 1.3742999999999999 | RDKit |
| 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
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.
External Resources
Convert
Quick conversion
MW = 239.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO4S.
