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Molecule
9,10-Dihydro-1,4-Dihydroxy-9,10-Dioxo-2-Anthracenesulfonic Acid
CAS: 145-48-2 · C14H8O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145-48-2
- Molecular Formula
- C14H8O7S
- Molecular Mass
- 320.28 g/mol
Identifiers
CAS Registry Number
145-48-2
SMILES
O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
InChI Key
CCQSBGJULPBARL-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)
Names and Synonyms
- 9,10-Dihydro-1,4-Dihydroxy-9,10-Dioxo-2-Anthracenesulfonic Acid Systematic Name
- 2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo- Synonym
- 2-Anthraquinonesulfonic acid, 1,4-dihydroxy- Synonym
- 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid Synonym
- Helio Fast Rubine 4BLA Synonym
- Morocco Maroon X 1550 Synonym
- 2-Quinizarinsulfonic acid Synonym
- Rufianic acid Synonym
- Quinizarinsulfonic acid Synonym
- 1,4-Dihydroxyanthraquinone-2-sulfonic acid Synonym
- Quinizarin-3-sulfonic acid Synonym
- NSC 111951 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.28 g/mol | CAS Common Chemistry |
| 320.278 g/mol | RDKit | |
| 320.271 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=CC(O)=C13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=CCQSBGJULPBARL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 128.97 Ų | RDKit |
| LogP | 1.1199 | RDKit |
| Molar Refractivity | 72.89320000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 319.99907359599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 320.28 g/mol. Edit any field — others recompute live.
