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Molecule
2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-, Sodium Salt (1:2)
CAS: 20349-39-7 · C10H8Na2O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20349-39-7
- Molecular Formula
- C10H8Na2O7S2
- Molecular Mass
- 350.28 g/mol
Identifiers
CAS Registry Number
20349-39-7
SMILES
O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI Key
VMCCJZMDNVPYDT-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);;
Names and Synonyms
- 2,7-Naphthalenedisulfonic Acid, 4-Hydroxy-, Sodium Salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, disodium salt Synonym
- 4-Hydroxy-2,7-naphthalenedisulfonic acid disodium salt Synonym
- Disodium 1-hydroxy-3,6-naphthalenedisulfonate Synonym
- Disodium 4-hydroxy-2,7-naphthalenedisulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.28 g/mol | CAS Common Chemistry |
| 350.281 g/mol | RDKit | |
| 352.283 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O7S2.2Na/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10;;/h1-5,11H,(H,12,13,14)(H,15,16,17);; | CAS Common Chemistry |
| InChI Key | InChIKey=VMCCJZMDNVPYDT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 4-hydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 0.27720000000000017 | RDKit |
| 0.2772 | RDKit | |
| Molar Refractivity | 76.75000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 349.950683156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 350.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8Na2O7S2.
