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Molecule
2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-5-[[(2-Hydroxyphenyl)Methylene]Amino]-, Sodium Salt (1:1)
CAS: 5941-07-1 · C17H13NNaO8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5941-07-1
- Molecular Formula
- C17H13NNaO8S2
- Molecular Mass
- 446.41 g/mol
Identifiers
CAS Registry Number
5941-07-1
SMILES
O=S(=O)(O)c1cc(O)c2c(N=Cc3ccccc3O)cc(S(=O)(=O)O)cc2c1.[Na]
InChI Key
DCVVWHMUGIOBJJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);
Names and Synonyms
- 2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-5-[[(2-Hydroxyphenyl)Methylene]Amino]-, Sodium Salt (1:1) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[[(2-hydroxyphenyl)methylene]amino]-, sodium salt (1:1) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-(salicylideneamino)-, monosodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[[(2-hydroxyphenyl)methylene]amino]-, monosodium salt Synonym
- Azomethine-H monosodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.41 g/mol | CAS Common Chemistry |
| 446.41400000000016 g/mol | RDKit | |
| 446.414 g/mol | RDKit | |
| 447.408 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(O)C2=C(N=CC=3C=CC=CC3O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26); | CAS Common Chemistry |
| InChI Key | InChIKey=DCVVWHMUGIOBJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 4-hydroxy-5-[[(2-hydroxyphenyl)methylene]amino]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 161.56 Ų | RDKit |
| LogP | 2.1142000000000003 | RDKit |
| 2.1142 | RDKit | |
| Molar Refractivity | 106.35680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 445.9980276559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 446.41 g/mol. Edit any field — others recompute live.
