Back to Search
Phenol Red Sodium
CAS: 34487-61-1 | C19H14NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34487-61-1
Molecular Formula:
C19H14NaO5S
Molecular Mass:
377.37 g/mol
Names and Synonyms:
Phenol Red Sodium
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-, sodium salt (1:1)
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide, monosodium salt
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-, monosodium salt
3H-2,1-Benzoxathiole, phenol deriv.
Phenol red sodium
Phenolsulfonephthalein sodium
Phenol red, sodium salt
Identifiers:
SMILES:
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.[Na]
InChI:
InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;
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 | 377.37 g/mol | CAS Common Chemistry |
| 377.3730000000001 g/mol | RDKit | |
| 377.045963828 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S1(=O)OC(C2=CC=C(O)C=C2)(C3=CC=C(O)C=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H; | CAS Common Chemistry |
| InChI Key | InChIKey=XXCXGDSGVBROKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol red sodium | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83000000000001 Ų | RDKit |
| LogP | 2.7278000000000002 | RDKit |
| Molar Refractivity | 96.56240000000003 | RDKit |
