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Molecule
Ponceau 3R
CAS: 3564-09-8 · C19H18N2Na2O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3564-09-8
- Molecular Formula
- C19H18N2Na2O7S2
- Molecular Mass
- 496.47 g/mol
Identifiers
CAS Registry Number
3564-09-8
SMILES
Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C.[Na].[Na]
InChI Key
ZENTVOADTFFCSR-UHFFFAOYSA-N
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);;
Names and Synonyms
- Ponceau 3R Common Name
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazenyl]-, sodium salt (1:2) Synonym
- Ponceau 3R Synonym
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-, disodium salt Synonym
- Dolkwal Ponceau 3R Synonym
- FD and C Red No. 1 Synonym
- Maple Ponceau 3R Synonym
- Ponceau 3RN Synonym
- Ponceau 3R Lake Synonym
- Usacert Red No. 1 Synonym
- Ponceau 3R sodium salt Synonym
- Ext D and C Red No. 15 Synonym
- Disodium 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonate Synonym
- D and C Red 15 Synonym
- FDC Red 1 Synonym
- CI 16155 Synonym
- Scarlet F Synonym
- Japan Red 502 Synonym
- Japan Red 1 Synonym
- FD&C Red No. 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 496.47 g/mol | CAS Common Chemistry |
| 496.4740000000002 g/mol | RDKit | |
| 496.474 g/mol | RDKit | |
| 498.476 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.6179 | RDKit | |
| Molar Refractivity | 121.57900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 496.03508147599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 496.47 g/mol. Edit any field — others recompute live.
