Back to Search
Molecule
Ponceau S
CAS: 6226-79-5 · C22H16N4Na4O13S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6226-79-5
- Molecular Formula
- C22H16N4Na4O13S4
- Molecular Mass
- 764.61 g/mol
Identifiers
CAS Registry Number
6226-79-5
SMILES
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(S(=O)(=O)O)c2)cc1.[Na].[Na].[Na].[Na]
InChI Key
NTBFSRIJWHXCHG-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;
Names and Synonyms
- Ponceau S Synonym
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[2-[2-sulfo-4-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]-, sodium salt (1:4) Synonym
- C.I. Acid Red 112, tetrasodium salt Synonym
- 2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-[[2-sulfo-4-[(4-sulfophenyl)azo]phenyl]azo]-, tetrasodium salt Synonym
- Ponceau S Synonym
- C.I. Acid Red 112 Synonym
- Ponceau S Extra Synonym
- Ponceau Red S Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 764.61 g/mol | CAS Common Chemistry |
| 764.6130000000004 g/mol | RDKit | |
| 764.613 g/mol | RDKit | |
| 768.617 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C(C=C4C=C(C=CC43)S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=NTBFSRIJWHXCHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ponceau S | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 287.15 Ų | RDKit |
| LogP | 2.839800000000001 | RDKit |
| 2.8398 | RDKit | |
| Molar Refractivity | 169.12319999999985 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 763.9187476919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 764.61 g/mol. Edit any field — others recompute live.
