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Molecule
2-Naphthalenesulfonic Acid, 6,7-Dihydroxy-, Sodium Salt (1:1)
CAS: 135-53-5 · C10H8NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 135-53-5
- Molecular Formula
- C10H8NaO5S
- Molecular Mass
- 263.23 g/mol
Identifiers
CAS Registry Number
135-53-5
SMILES
O=S(=O)(O)c1ccc2cc(O)c(O)cc2c1.[Na]
InChI Key
QSXGWWXIYUVOMC-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O5S.Na/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;/h1-5,11-12H,(H,13,14,15);
Names and Synonyms
- 2-Naphthalenesulfonic Acid, 6,7-Dihydroxy-, Sodium Salt (1:1) Synonym
- 2-Naphthalenesulfonic acid, 6,7-dihydroxy-, sodium salt (1:1) Synonym
- 2-Naphthalenesulfonic acid, 6,7-dihydroxy-, monosodium salt Synonym
- Sodium 2,3-dihydroxynaphthalene-6-sulfonate Synonym
- 2,3-Dihydroxynaphthalene-6-sodium sulfonate Synonym
- 6,7-Dihydroxy-2-naphthalenesulfonic acid sodium salt Synonym
- Coupler 111 Synonym
- Coupler 517 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.23 g/mol | CAS Common Chemistry |
| 263.226 g/mol | RDKit | |
| 264.227 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C=C(O)C(O)=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O5S.Na/c11-9-4-6-1-2-8(16(13,14)15)3-7(6)5-10(9)12;/h1-5,11-12H,(H,13,14,15); | CAS Common Chemistry |
| InChI Key | InChIKey=QSXGWWXIYUVOMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid, 6,7-dihydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| 94.83 Ų | RDKit | |
| LogP | 1.1169 | RDKit |
| 1.15 | chempirical lib | |
| Molar Refractivity | 62.84620000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 262.99901363600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 263.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8NaO5S.
