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Molecule
Eriochrome Cyanine R
CAS: 3564-18-9 · C23H18Na3O9S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3564-18-9
- Molecular Formula
- C23H18Na3O9S
- Molecular Mass
- 539.43 g/mol
Identifiers
CAS Registry Number
3564-18-9
SMILES
Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)O)c1O.[Na].[Na].[Na]
InChI Key
YTPSSIKJORNZKU-UHFFFAOYSA-N
InChI
InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23;;;/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29);;;
Names and Synonyms
- Eriochrome Cyanine R Common Name
- Benzoic acid, 3,3′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, sodium salt (1:3) Synonym
- Solochrome Cyanine R Synonym
- C.I. Mordant Blue 3, trisodium salt Synonym
- C.I. Mordant Blue 3 Synonym
- Benzoic acid, 3,3′-(3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, S,S-dioxide, trisodium salt Synonym
- Benzoic acid, 3,3′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, trisodium salt Synonym
- 3H-2,1-Benzoxathiole, benzoic acid deriv. Synonym
- C.I. 43820 Synonym
- Alizarol Cyanine RC Synonym
- Atlantichrome Cyanine RA Synonym
- Chrome Blue 3R Synonym
- Chrome Cyanine R Synonym
- Chromoxane Cyanine RA Synonym
- Cromal Blue Black B Synonym
- Diamond Cyanine R Synonym
- Eriochrome Cyanine R Synonym
- Fenakrom Blue XR Synonym
- Omega Chrome Cyanine GR Synonym
- Pontachrome Blue ECR Synonym
- Sunchromine Cyanine R Synonym
- Tertrochrome Cyanine CR Synonym
- Diacromo Cyanine R Synonym
- Eriochromcyanin No. 553 Synonym
- Eriochrome Cyanin R Synonym
- Mordant Blue 3 Synonym
- Chromoxane Cyanin R Synonym
- Eiochrome Cyanine R Synonym
- Chromoxane Cyanine R Synonym
- Eriochrome Cyanine RC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.43 g/mol | CAS Common Chemistry |
| 539.4250000000002 g/mol | RDKit | |
| 539.425 g/mol | RDKit | |
| 542.442 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C=1C=C(C=C(C1O)C)C2(OS(=O)(=O)C=3C=CC=CC32)C4=CC(C(=O)O)=C(O)C(=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-15(19(11)24)21(26)27)23(14-8-12(2)20(25)16(10-14)22(28)29)17-5-3-4-6-18(17)33(30,31)32-23;;;/h3-10,24-25H,1-2H3,(H,26,27)(H,28,29);;; | CAS Common Chemistry |
| InChI Key | InChIKey=YTPSSIKJORNZKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Eriochrome Cyanine R | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 158.42999999999998 Ų | RDKit |
| 158.43 Ų | RDKit | |
| LogP | 1.9794399999999999 | RDKit |
| 1.9794 | RDKit | |
| Molar Refractivity | 131.46300000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 539.036460996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 539.43 g/mol. Edit any field — others recompute live.
