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2,7-Naphthalenedisulfonic Acid
CAS: 92-41-1 | C10H8O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-41-1
Molecular Formula:
C10H8O6S2
Molecular Mass:
288.30 g/mol
Names and Synonyms:
2,7-Naphthalenedisulfonic Acid
2,7-Naphthalenedisulfonic acid
Naphthalene-2,7-disulfonic acid
2,7-Disulfonaphthalene
NSC 65895
NSC 9589
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1
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)
Key Properties
Melting Point
199 °C
CAS Common Chemistry
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 | 288.30 g/mol | CAS Common Chemistry |
| 288.302 g/mol | RDKit | |
| 287.976229976 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 63.577200000000026 | RDKit |
