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Molecule
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
Identifiers
CAS Registry Number
82-49-5
SMILES
O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
InChI Key
JAJIPIAHCFBEPI-UHFFFAOYSA-N
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)
Names and Synonyms
- 9,10-Dihydro-9,10-Dioxo-1-Anthracenesulfonic Acid Synonym
- 1-Anthracenesulfonic acid, 9,10-dihydro-9,10-dioxo- Synonym
- 1-Anthraquinonesulfonic acid Synonym
- 9,10-Dihydro-9,10-dioxo-1-anthracenesulfonic acid Synonym
- α-Anthraquinonesulfonic acid Synonym
- 1-Sulfoanthraquinone Synonym
- α-Sulfoanthraquinone Synonym
- 9,10-Anthraquinone-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 288.28 g/mol | CAS Common Chemistry |
| 288.273 g/mol | chempirical lib | |
| 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 |
| 1.7087 | RDKit | |
| Molar Refractivity | 69.56360000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 288.00924435599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 288.28 g/mol. Edit any field — others recompute live.
