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Molecule
2,7-Naphthalenedisulfonic Acid
CAS: 92-41-1 · C10H8O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-41-1
- Molecular Formula
- C10H8O6S2
- Molecular Mass
- 288.30 g/mol
Identifiers
CAS Registry Number
92-41-1
SMILES
O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1
InChI Key
VILFVXYKHXVYAB-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16)
Names and Synonyms
- 2,7-Naphthalenedisulfonic Acid Synonym
- 2,7-Naphthalenedisulfonic acid Synonym
- Naphthalene-2,7-disulfonic acid Synonym
- 2,7-Disulfonaphthalene Synonym
- NSC 65895 Synonym
- NSC 9589 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.30 g/mol | CAS Common Chemistry |
| 288.302 g/mol | RDKit | |
| 288.288 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C2C=CC(=CC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9/h1-6H,(H,11,12,13)(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VILFVXYKHXVYAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 2,7-Naphthalenedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | 1.3332000000000002 | RDKit |
| 1.3332 | RDKit | |
| 1.33 | chempirical lib | |
| Molar Refractivity | 63.577200000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 287.976229976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 288.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8O6S2.
