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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
Names and Synonyms:
Eriochrome Cyanine R
Benzoic acid, 3,3′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, sodium salt (1:3)
Solochrome Cyanine R
C.I. Mordant Blue 3, trisodium salt
C.I. Mordant Blue 3
Benzoic acid, 3,3′-(3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, S,S-dioxide, trisodium salt
Benzoic acid, 3,3′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[6-hydroxy-5-methyl-, trisodium salt
3H-2,1-Benzoxathiole, benzoic acid deriv.
C.I. 43820
Alizarol Cyanine RC
Atlantichrome Cyanine RA
Chrome Blue 3R
Chrome Cyanine R
Chromoxane Cyanine RA
Cromal Blue Black B
Diamond Cyanine R
Eriochrome Cyanine R
Fenakrom Blue XR
Omega Chrome Cyanine GR
Pontachrome Blue ECR
Sunchromine Cyanine R
Tertrochrome Cyanine CR
Diacromo Cyanine R
Eriochromcyanin No. 553
Eriochrome Cyanin R
Mordant Blue 3
Chromoxane Cyanin R
Eiochrome Cyanine R
Chromoxane Cyanine R
Eriochrome Cyanine RC
Identifiers:
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:
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);;;
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 | 539.43 g/mol | CAS Common Chemistry |
| 539.4250000000002 g/mol | RDKit | |
| 539.036460996 g/mol | RDKit | |
| 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 |
| LogP | 1.9794399999999999 | RDKit |
| Molar Refractivity | 131.46300000000005 | RDKit |
