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2,7-Naphthalenedisulfonic Acid, 3,6-Dihydroxy-, Sodium Salt (1:2)
CAS: 7153-21-1 | C10H8Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7153-21-1
Molecular Formula:
C10H8Na2O8S2
Molecular Mass:
366.28 g/mol
Names and Synonyms:
2,7-Naphthalenedisulfonic Acid, 3,6-Dihydroxy-, Sodium Salt (1:2)
2,7-Naphthalenedisulfonic acid, 3,6-dihydroxy-, sodium salt (1:2)
2,7-Naphthalenedisulfonic acid, 3,6-dihydroxy-, disodium salt
2,7-Dihydroxy-3,6-naphthalenesulfonate disodium salt
Coupler O
Coupler 518
Disodium 2,7-dihydroxynaphthalene-3,6-disulfonate
2,7-Dihydroxy-3,6-naphthalenedisulfonic acid disodium salt
Disodium 3,6-dihydroxynaphthalene-2,7-disulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(O)cc2cc1O.[Na].[Na]
InChI:
InChI=1S/C10H8O8S2.2Na/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.28 g/mol | CAS Common Chemistry |
| 366.28000000000003 g/mol | RDKit | |
| 365.94559777600006 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C2C=C(C(O)=CC2=CC1O)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O8S2.2Na/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);; | CAS Common Chemistry |
| InChI Key | InChIKey=LSFWJDNEINEGNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid, 3,6-dihydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -0.017199999999999993 | RDKit |
| Molar Refractivity | 78.41480000000003 | RDKit |
