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Molecule
Acid Red 80
CAS: 4478-76-6 · C24H18N2NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4478-76-6
- Molecular Formula
- C24H18N2NaO5S
- Molecular Mass
- 469.47 g/mol
Identifiers
CAS Registry Number
4478-76-6
SMILES
Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.[Na]
InChI Key
ROJLPVGCHUFZQV-UHFFFAOYSA-N
InChI
InChI=1S/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31);
Names and Synonyms
- Acid Red 80 Common Name
- Benzenesulfonic acid, 2-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-5-methyl-, sodium salt (1:1) Synonym
- m-Toluenesulfonic acid, 6-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-, monosodium salt Synonym
- Benzenesulfonic acid, 2-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-5-methyl-, monosodium salt Synonym
- 3H-Naphtho[1,2,3-de]quinoline, benzenesulfonic acid deriv. Synonym
- Ahcoquinone Rubine R Synonym
- Alizarine Direct Red 2B Synonym
- Alizarine Light Red R Synonym
- Alizarine Rubine R Synonym
- Alizarine Rubinol R Synonym
- Alizarine Rubinol R-CF Synonym
- Anthraquinone Rubine R Synonym
- Erio Anthracene Rubine R Synonym
- Erio Fast Rubine R Synonym
- Erionyl Rubine E 2BFL Synonym
- Erionyl Rubine ER Synonym
- Fenalan Ruby R Synonym
- Nylomine Acid Red B 5B Synonym
- Solway Rubinol R Synonym
- Solway Rubinole RA Synonym
- Superian Rubinol R Synonym
- Supracen Red 3B Synonym
- C.I. Acid Red 80 Synonym
- C.I. 68215 Synonym
- Acid Red 80 Synonym
- Acid Red A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.47 g/mol | CAS Common Chemistry |
| 469.47400000000016 g/mol | RDKit | |
| 469.474 g/mol | RDKit | |
| 471.483 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C=C2C=3C=CC=CC3C(=O)C=4C(=CC=C(C24)N1C)NC5=CC=C(C=C5S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31); | CAS Common Chemistry |
| InChI Key | InChIKey=ROJLPVGCHUFZQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Red 80 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.47000000000001 Ų | RDKit |
| 105.47 Ų | RDKit | |
| LogP | 3.6678200000000016 | RDKit |
| 3.6678 | RDKit | |
| Molar Refractivity | 128.08780000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 469.08341195599985 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 |
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200 ppm
180
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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 = 469.47 g/mol. Edit any field — others recompute live.
