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Molecule
Chromotropic Acid Disodium Salt Dihydrate
CAS: 5808-22-0 · C10H12Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5808-22-0
- Molecular Formula
- C10H12Na2O10S2
- Molecular Mass
- 402.31 g/mol
Identifiers
CAS Registry Number
5808-22-0
SMILES
O.O.O=S(=O)(O)c1cc(O)c2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI Key
BAXLVCPBGWZLAU-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2
Names and Synonyms
- Chromotropic Acid Disodium Salt Dihydrate Common Name
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-, sodium salt, hydrate (1:2:2) Synonym
- 2,7-Naphthalenedisulfonic acid, 4,5-dihydroxy-, disodium salt, dihydrate Synonym
- Chromotropic acid disodium salt dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.31 g/mol | CAS Common Chemistry |
| 402.3100000000001 g/mol | RDKit | |
| 404.312 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(O)C2=C(O)C=C(C=C2C1)S(=O)(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O8S2.2Na.2H2O/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BAXLVCPBGWZLAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Chromotropic acid disodium salt dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.19999999999996 Ų | RDKit |
| 212.2 Ų | RDKit | |
| 231.66 Ų | chempirical lib | |
| LogP | -1.6666000000000003 | RDKit |
| -1.6666 | RDKit | |
| Molar Refractivity | 85.64240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 401.966727144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 402.31 g/mol. Edit any field — others recompute live.
