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Molecule
1-Naphthalenesulfonic Acid, 3-Diazo-3,4-Dihydro-4-Oxo-, Sodium Salt (1:1)
CAS: 64173-96-2 · C10H6N2NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64173-96-2
- Molecular Formula
- C10H6N2NaO4S
- Molecular Mass
- 273.22 g/mol
Identifiers
CAS Registry Number
64173-96-2
SMILES
[N-]=[N+]=C1C=C(S(=O)(=O)O)c2ccccc2C1=O.[Na]
InChI Key
VOIVYSZVXADINH-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O4S.Na/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13;/h1-5H,(H,14,15,16);
Names and Synonyms
- 1-Naphthalenesulfonic Acid, 3-Diazo-3,4-Dihydro-4-Oxo-, Sodium Salt (1:1) Systematic Name
- 1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt (1:1) Synonym
- 1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.22 g/mol | CAS Common Chemistry |
| 273.225 g/mol | RDKit | |
| 274.226 g/mol | chempirical lib | |
| Canonical SMILES | [Na].[N-]=[N+]=C1C=C(C=2C=CC=CC2C1=O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O4S.Na/c11-12-8-5-9(17(14,15)16)6-3-1-2-4-7(6)10(8)13;/h1-5H,(H,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=VOIVYSZVXADINH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 3-diazo-3,4-dihydro-4-oxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.84 Ų | RDKit |
| LogP | 0.4016000000000001 | RDKit |
| 0.4016 | RDKit | |
| Molar Refractivity | 64.67850000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.994596952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 273.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6N2NaO4S.
