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Molecule
Scarlet Gn
CAS: 4548-53-2 · C18H16N2Na2O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4548-53-2
- Molecular Formula
- C18H16N2Na2O7S2
- Molecular Mass
- 482.45 g/mol
Identifiers
CAS Registry Number
4548-53-2
SMILES
Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O.[Na].[Na]
InChI Key
CVHMSLNQIHUXMT-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;
Names and Synonyms
- Scarlet Gn Common Name
- Spring Red SX Synonym
- Red No. 4 Synonym
- 1-Naphthalenesulfonic acid, 3-[2-(2,4-dimethyl-5-sulfophenyl)diazenyl]-4-hydroxy-, sodium salt (1:2) Synonym
- C.I. Food Red 1 Synonym
- Ponceau SX Synonym
- C.I. Food Red 1, disodium salt Synonym
- 1-Naphthalenesulfonic acid, 3-[(2,4-dimethyl-5-sulfophenyl)azo]-4-hydroxy-, disodium salt Synonym
- 1306 Red Synonym
- 12101 Red Synonym
- C.I. 14700 Synonym
- Certicol Ponceau SXS Synonym
- Edicol Supra Ponceau SX Synonym
- FD and C Red No. 4 Synonym
- Food Red 4 Synonym
- Hexacol Ponceau SX Synonym
- Usacert Red No. 4 Synonym
- Red No. 1 Synonym
- Food Red 1 Synonym
- Red No. 504 Synonym
- FD&C Red No. 4 Synonym
- D and C Red No. 4 Synonym
- Japan Red 504 Synonym
- Japan Red 4 Synonym
- Japan Red No. 504 Synonym
- Japan Red No. 4 Synonym
- FDC Red 4 Synonym
- Red 4 Synonym
- D&C Red #4 Synonym
- Puricolor Red FRE 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.45 g/mol | CAS Common Chemistry |
| 482.4470000000002 g/mol | RDKit | |
| 482.447 g/mol | RDKit | |
| 484.449 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scarlet_GN | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N=NC=2C=C(C(=CC2C)C)S(=O)(=O)O)=C(O)C=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);; | CAS Common Chemistry |
| InChI Key | InChIKey=CVHMSLNQIHUXMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | C.I. Food Red 1 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 153.68999999999997 Ų | RDKit |
| 153.69 Ų | RDKit | |
| LogP | 3.309440000000001 | RDKit |
| 3.3094 | RDKit | |
| Molar Refractivity | 116.84200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 482.0194314119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 482.45 g/mol. Edit any field — others recompute live.
