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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
Names and Synonyms:
Sodium Naphthionate
1-Naphthalenesulfonic acid, 4-amino-, sodium salt (1:1)
1-Naphthalenesulfonic acid, 4-amino-, monosodium salt
Naphthionic acid, sodium salt
Naphthemol
Naphthionine
α-Naphthylamine-p-sulfonic acid monosodium salt
Sodium 1-naphthylamine-4-sulfonate
Sodium naphthionate
Sodium α-naphthylamine-4-sulfonate
4-Amino-1-naphthalenesulfonic acid sodium salt
Sodium 1-aminonaphthalene-4-sulfonate
Sodium 4-amino-1-naphthalenesulfonate
1-Naphthylamine-4-sulfonic acid sodium salt
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)O)c2ccccc12.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.24 g/mol | CAS Common Chemistry |
| 246.24300000000002 g/mol | RDKit | |
| 246.020083428 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 63.929 | RDKit |
