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1-Naphthol-3,6-Disulfonic Acid
CAS: 578-85-8 | C10H8O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
578-85-8
Molecular Formula:
C10H8O7S2
Molecular Mass:
304.30 g/mol
Names and Synonyms:
1-Naphthol-3,6-Disulfonic Acid
2,7-Naphthalenedisulfonic acid, 4-hydroxy-
4-Hydroxy-2,7-naphthalenedisulfonic acid
1-Naphthol-3,6-disulfonic acid
1-Hydroxy-3,6-naphthalenedisulfonic acid
Violet acid
3,6-Disulfo-1-naphthol
NSC 8627
BGO 136
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI:
InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17)
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 | 304.30 g/mol | CAS Common Chemistry |
| 304.301 g/mol | RDKit | |
| 303.971144596 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)4-6-3-7(18(12,13)14)1-2-9(6)10/h1-5,11H,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=TZBROGJRQUABOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthol-3,6-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 1.0388000000000002 | RDKit |
| Molar Refractivity | 65.24200000000002 | RDKit |
