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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
Names and Synonyms:
9,10-Dihydro-1,4-Dihydroxy-9,10-Dioxo-2-Anthracenesulfonic Acid
2-Anthracenesulfonic acid, 9,10-dihydro-1,4-dihydroxy-9,10-dioxo-
2-Anthraquinonesulfonic acid, 1,4-dihydroxy-
9,10-Dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid
Helio Fast Rubine 4BLA
Morocco Maroon X 1550
2-Quinizarinsulfonic acid
Rufianic acid
Quinizarinsulfonic acid
1,4-Dihydroxyanthraquinone-2-sulfonic acid
Quinizarin-3-sulfonic acid
NSC 111951
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c(O)c(S(=O)(=O)O)cc(O)c21
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)
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 | 320.28 g/mol | CAS Common Chemistry |
| 320.278 g/mol | RDKit | |
| 319.99907359599996 g/mol | RDKit | |
| 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 | RDKit |
