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Molecule
Sodium Naphthionate
CAS: 130-13-2 · C10H9NNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130-13-2
- Molecular Formula
- C10H9NNaO3S
- Molecular Mass
- 246.24 g/mol
Identifiers
CAS Registry Number
130-13-2
SMILES
Nc1ccc(S(=O)(=O)O)c2ccccc12.[Na]
InChI Key
YVIYCJBOJWNEDS-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14);
Names and Synonyms
- Sodium Naphthionate Synonym
- 1-Naphthalenesulfonic acid, 4-amino-, sodium salt (1:1) Synonym
- 1-Naphthalenesulfonic acid, 4-amino-, monosodium salt Synonym
- Naphthionic acid, sodium salt Synonym
- Naphthemol Synonym
- Naphthionine Synonym
- α-Naphthylamine-p-sulfonic acid monosodium salt Synonym
- Sodium 1-naphthylamine-4-sulfonate Synonym
- Sodium naphthionate Synonym
- Sodium α-naphthylamine-4-sulfonate Synonym
- 4-Amino-1-naphthalenesulfonic acid sodium salt Synonym
- Sodium 1-aminonaphthalene-4-sulfonate Synonym
- Sodium 4-amino-1-naphthalenesulfonate Synonym
- 1-Naphthylamine-4-sulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.24 g/mol | CAS Common Chemistry |
| 246.24300000000002 g/mol | RDKit | |
| 246.243 g/mol | RDKit | |
| 247.244 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3S.Na/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9;/h1-6H,11H2,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=YVIYCJBOJWNEDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium naphthionate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.2879 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 63.929 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 246.020083428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 246.24 g/mol. Edit any field — others recompute live.
