Back to Search
Molecule
Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[2-Methyl-, Sodium Salt (1:1)
CAS: 62625-29-0 · C21H18NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62625-29-0
- Molecular Formula
- C21H18NaO5S
- Molecular Mass
- 405.43 g/mol
Identifiers
CAS Registry Number
62625-29-0
SMILES
Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O.[Na]
InChI Key
FUFXZLCPLRDVCW-UHFFFAOYSA-N
InChI
InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;
Names and Synonyms
- Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[2-Methyl-, Sodium Salt (1:1) Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, monosodium salt Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- Cresol red sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.43 g/mol | CAS Common Chemistry |
| 405.4270000000001 g/mol | RDKit | |
| 405.427 g/mol | RDKit | |
| 406.428 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S1(=O)OC(C2=CC=C(O)C(=C2)C)(C3=CC=C(O)C(=C3)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=FUFXZLCPLRDVCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 3.3446400000000023 | RDKit |
| 3.3446 | RDKit | |
| 3.52 | chempirical lib | |
| Molar Refractivity | 106.03640000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 405.077263956 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 = 405.43 g/mol. Edit any field — others recompute live.
