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Molecule
2-Anthracenesulfonic Acid, 4,8-Diamino-9,10-Dihydro-1,5-Dihydroxy-9,10-Dioxo-, Sodium Salt (1:1)
CAS: 2150-60-9 · C14H10N2NaO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2150-60-9
- Molecular Formula
- C14H10N2NaO7S
- Molecular Mass
- 373.30 g/mol
Identifiers
CAS Registry Number
2150-60-9
SMILES
Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)O)cc(N)c1C2=O.[Na]
InChI Key
DEEQGQAECSDYPJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10N2O7S.Na/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23;/h1-3,17-18H,15-16H2,(H,21,22,23);
Names and Synonyms
- 2-Anthracenesulfonic Acid, 4,8-Diamino-9,10-Dihydro-1,5-Dihydroxy-9,10-Dioxo-, Sodium Salt (1:1) Synonym
- 2-Anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, sodium salt (1:1) Synonym
- 2-Anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, monosodium salt Synonym
- 2-Anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, sodium salt Synonym
- Alizarine Sapphirol SE Synonym
- C.I. 63000 Synonym
- Acid Alizarine Sapphire SE Synonym
- Acid Leather Blue G Synonym
- Acilan Sapphirol SE Synonym
- Alizarine Azurol SE Synonym
- Alizarine Blue SAE-CF Synonym
- Alizarine Blue SE Synonym
- Alizarine Light Blue SE Synonym
- Alizarine MSE Synonym
- Alizarine Sapphire SE Synonym
- Bucacid Alizarine Light Blue SE Synonym
- Calcocid Alizarine Blue SE Synonym
- C.I. Acid Blue 43 Synonym
- 4,8-Dihydroxy-1,5-diaminoanthraquinone-3-sulfonic acid Synonym
- Erio Fast Cyanine SE Synonym
- Fenazo Light Blue AE Synonym
- Kiton Fast Blue G Synonym
- Mitsui Alizarine Saphirol SE Synonym
- Oxanal Fast Blue G Synonym
- Tertracid Light Blue SE Synonym
- Vondacid Blue SE Synonym
- Anthraquinone Acid Blue Synonym
- Alizarine Brilliant Blue BS Synonym
- Alizarin Brilliant Blue BS Synonym
- Acid Anthraquinone Blue Synonym
- 1,5-Dihydroxy-4,8-diaminoanthraquinone-2-sulfonic acid sodium salt Synonym
- Acid Blue 43 Synonym
- Acid Blue Anthraquinone Synonym
- Lerui Acid Blue SE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.30 g/mol | CAS Common Chemistry |
| 373.2980000000001 g/mol | RDKit | |
| 373.298 g/mol | RDKit | |
| 374.299 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=2C(O)=CC=C(N)C2C(=O)C3=C(O)C(=CC(N)=C13)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10N2O7S.Na/c15-4-1-2-6(17)10-8(4)14(20)11-9(13(10)19)5(16)3-7(12(11)18)24(21,22)23;/h1-3,17-18H,15-16H2,(H,21,22,23); | CAS Common Chemistry |
| InChI Key | InChIKey=DEEQGQAECSDYPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Anthracenesulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 181.01 Ų | RDKit |
| LogP | -0.09649999999999992 | RDKit |
| -0.0965 | RDKit | |
| Molar Refractivity | 87.47200000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 373.01064094000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 373.30 g/mol. Edit any field — others recompute live.
