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Molecule
1,5-Naphthalenedisulfonic Acid, Hydrate (1:4)
CAS: 211366-30-2 · C10H16O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 211366-30-2
- Molecular Formula
- C10H16O10S2
- Molecular Mass
- 360.36 g/mol
Identifiers
CAS Registry Number
211366-30-2
SMILES
O.O.O.O.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChI Key
ZLBLYGIIADHDKG-UHFFFAOYSA-N
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
Names and Synonyms
- 1,5-Naphthalenedisulfonic Acid, Hydrate (1:4) Synonym
- 1,5-Naphthalenedisulfonic acid, hydrate (1:4) Synonym
- 1,5-Naphthalenedisulfonic acid, tetrahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.36 g/mol | CAS Common Chemistry |
| 360.3620000000001 g/mol | RDKit | |
| 360.362 g/mol | RDKit | |
| 360.348 g/mol | chempirical lib | |
| 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 |
| 234.74 Ų | RDKit | |
| LogP | -1.9655999999999996 | RDKit |
| -1.9656 | RDKit | |
| Molar Refractivity | 78.03240000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 360.0184887119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 360.36 g/mol. Edit any field — others recompute live.
