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9,10-Dihydro-9,10-Dioxo-1-Anthracenesulfonic Acid
CAS: 82-49-5 | C14H8O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-49-5
Molecular Formula:
C14H8O5S
Molecular Mass:
288.28 g/mol
Names and Synonyms:
9,10-Dihydro-9,10-Dioxo-1-Anthracenesulfonic Acid
1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo-
1-Anthraquinonesulfonic acid
9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid
α-Anthraquinonesulfonic acid
1-Sulfoanthraquinone
α-Sulfoanthraquinone
9,10-Anthraquinone-1-sulfonic acid
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
InChI:
InChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19)
Key Properties
Melting Point
210-211 °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 | 288.28 g/mol | CAS Common Chemistry |
| 288.00924435599995 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C1=CC=CC3S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JAJIPIAHCFBEPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C | CAS Common Chemistry |
| Name | 9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.51 Ų | RDKit |
| LogP | 1.7086999999999999 | RDKit |
| Molar Refractivity | 69.56360000000002 | RDKit |
