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Molecule
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
Identifiers
CAS Registry Number
34487-61-1
SMILES
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.[Na]
InChI Key
XXCXGDSGVBROKI-UHFFFAOYSA-N
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;
Names and Synonyms
- Phenol Red Sodium Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis-, monosodium salt Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- Phenol red sodium Synonym
- Phenolsulfonephthalein sodium Synonym
- Phenol red, sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.37 g/mol | CAS Common Chemistry |
| 377.3730000000001 g/mol | RDKit | |
| 377.373 g/mol | RDKit | |
| 378.374 g/mol | chempirical lib | |
| 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 |
| 83.83 Ų | RDKit | |
| LogP | 2.7278000000000002 | RDKit |
| 2.7278 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 96.56240000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 377.045963828 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
180
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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 = 377.37 g/mol. Edit any field — others recompute live.
