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Ponceau 3R
CAS: 3564-09-8 | C19H18N2Na2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3564-09-8
Molecular Formula:
C19H18N2Na2O7S2
Molecular Mass:
496.47 g/mol
Names and Synonyms:
Ponceau 3R
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazenyl]-, sodium salt (1:2)
Ponceau 3R
2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-, disodium salt
Dolkwal Ponceau 3R
FD and C Red No. 1
Maple Ponceau 3R
Ponceau 3RN
Ponceau 3R Lake
Usacert Red No. 1
Ponceau 3R sodium salt
Ext D and C Red No. 15
Disodium 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonate
D and C Red 15
FDC Red 1
CI 16155
Scarlet F
Japan Red 502
Japan Red 1
FD&C Red No. 1
Identifiers:
SMILES:
Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C.[Na].[Na]
InChI:
InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;
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 | 496.47 g/mol | CAS Common Chemistry |
| 496.4740000000002 g/mol | RDKit | |
| 496.03508147599996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ponceau_3R | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C2C(=C1)C=C(C(O)=C2N=NC=3C=C(C(=CC3C)C)C)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);; | CAS Common Chemistry |
| InChI Key | InChIKey=ZENTVOADTFFCSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | FD&C Red No. 1 | CAS Common Chemistry |
| Ponceau 3R | CAS Common Chemistry | |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 153.69 Ų | RDKit |
| LogP | 3.617860000000001 | RDKit |
| Molar Refractivity | 121.57900000000005 | RDKit |
