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Molecule
Acid Fuchsin
CAS: 3244-88-0 · C20H19N3Na2O9S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3244-88-0
- Molecular Formula
- C20H19N3Na2O9S3
- Molecular Mass
- 587.57 g/mol
Identifiers
CAS Registry Number
3244-88-0
SMILES
Cc1cc(C(=C2C=CC(=N)C(S(=O)(=O)O)=C2)c2ccc(N)c(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c1N.[Na].[Na]
InChI Key
INANUDXXVSOXDE-UHFFFAOYSA-N
InChI
InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;
Names and Synonyms
- Acid Fuchsin Common Name
- Benzenesulfonic acid, 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl]-3-methyl-, sodium salt (1:2) Synonym
- Rubine S Synonym
- C.I. Acid Violet 19 Synonym
- C.I. Acid Violet 19, disodium salt Synonym
- Benzenesulfonic acid, 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfo-2,5-cyclohexadien-1-ylidene)methyl]-3-methyl-, disodium salt Synonym
- Acidal Magenta Synonym
- Acid Fuchsine N Synonym
- Acid Fuchsine O Synonym
- Acid Fuchsine FB Synonym
- Acid Fuchsine S Synonym
- Acid Leather Magenta A Synonym
- Kiton Magenta A Synonym
- Acid Fuchsine Synonym
- Fuchsine acid Synonym
- Acid fuchsin Synonym
- p-Fuchsine acid Synonym
- Acid Magenta O Synonym
- Fuchsin acid Synonym
- Acid rosein Synonym
- Acid rubin Synonym
- Acid Magenta Synonym
- Fuchsin S Synonym
- Acid fuchsin sodium salt Synonym
- C.I. 42685 Synonym
- Acid Violet 19 Synonym
- Fuchine Acid Photo Grade Synonym
- Albion Acid Magenta Synonym
- Triacid Magenta Synonym
- Andrade indicator Synonym
- Disodium fuchsin Synonym
- Acid Red Synonym
- Fuschine acid Synonym
- AF 585 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 587.57 g/mol | CAS Common Chemistry |
| 587.5650000000002 g/mol | RDKit | |
| 587.565 g/mol | RDKit | |
| 589.56 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acid_fuchsin | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(C=CC1=N)=C(C2=CC=C(N)C(=C2)S(=O)(=O)O)C=3C=C(C(N)=C(C3)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);; | CAS Common Chemistry |
| InChI Key | InChIKey=INANUDXXVSOXDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid fuchsin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 238.99999999999997 Ų | RDKit |
| 239.0 Ų | RDKit | |
| LogP | 1.0543900000000004 | RDKit |
| 1.0544 | RDKit | |
| Molar Refractivity | 140.10330000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 587.0078807479998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| 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 = 587.57 g/mol. Edit any field — others recompute live.
