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1,5-Naphthalenedisulfonic Acid, Hydrate (1:4)
CAS: 211366-30-2 | C10H16O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
211366-30-2
Molecular Formula:
C10H16O10S2
Molecular Mass:
360.36 g/mol
Names and Synonyms:
1,5-Naphthalenedisulfonic Acid, Hydrate (1:4)
1,5-Naphthalenedisulfonic acid, hydrate (1:4)
1,5-Naphthalenedisulfonic acid, tetrahydrate
Identifiers:
SMILES:
O.O.O.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChI:
InChI=1S/C10H8O6S2.4H2O/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);4*1H2
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 | 360.36 g/mol | CAS Common Chemistry |
| 360.3620000000001 g/mol | RDKit | |
| 360.0184887119999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C2C1C=CC=C2S(=O)(=O)O.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2.4H2O/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);4*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZLBLYGIIADHDKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Naphthalenedisulfonic acid, hydrate (1:4) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 234.73999999999995 Ų | RDKit |
| LogP | -1.9655999999999996 | RDKit |
| Molar Refractivity | 78.03240000000005 | RDKit |
