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Molecule
Disodium 1,5-Naphthalenedisulfonate
CAS: 1655-29-4 · C10H8Na2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1655-29-4
- Molecular Formula
- C10H8Na2O6S2
- Molecular Mass
- 334.28 g/mol
Identifiers
CAS Registry Number
1655-29-4
SMILES
O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.[Na].[Na]
InChI Key
DZPDBGURMVIGOL-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O6S2.2Na/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;;/h1-6H,(H,11,12,13)(H,14,15,16);;
Names and Synonyms
- Disodium 1,5-Naphthalenedisulfonate Systematic Name
- 1,5-Naphthalenedisulfonic acid, sodium salt (1:2) Synonym
- 1,5-Naphthalenedisulfonic acid, disodium salt Synonym
- Sodium 1,5-naphthalenedisulfonate Synonym
- Disodium 1,5-naphthalenedisulfonate Synonym
- Disodium naphthalene-1,5-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.28 g/mol | CAS Common Chemistry |
| 334.28200000000004 g/mol | RDKit | |
| 334.282 g/mol | RDKit | |
| 336.284 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=C2C1C=CC=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2.2Na/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;;/h1-6H,(H,11,12,13)(H,14,15,16);; | CAS Common Chemistry |
| InChI Key | InChIKey=DZPDBGURMVIGOL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disodium 1,5-naphthalenedisulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 0.5716000000000001 | RDKit |
| 0.5716 | RDKit | |
| Molar Refractivity | 75.08520000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 333.95576853600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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40
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 = 334.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8Na2O6S2.
