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Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[5-Methyl-2-(1-Methylethyl)-, Sodium Salt (1:1)
CAS: 62625-21-2 | C27H30NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62625-21-2
Molecular Formula:
C27H30NaO5S
Molecular Mass:
489.59 g/mol
Names and Synonyms:
Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[5-Methyl-2-(1-Methylethyl)-, Sodium Salt (1:1)
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, sodium salt (1:1)
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide, monosodium salt
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, monosodium salt
3H-2,1-Benzoxathiole, phenol deriv.
Thymol blue sodium salt
Thymol blue monosodium salt
Identifiers:
SMILES:
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21.[Na]
InChI:
InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;
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 | 489.59 g/mol | CAS Common Chemistry |
| 489.58900000000017 g/mol | RDKit | |
| 489.17116433999996 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S1(=O)OC(C2=CC(=C(O)C=C2C)C(C)C)(C3=CC(=C(O)C=C3C)C(C)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3; | CAS Common Chemistry |
| InChI Key | InChIKey=HVGAACYQDSQPEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.82999999999998 Ų | RDKit |
| LogP | 5.591440000000006 | RDKit |
| Molar Refractivity | 134.21439999999996 | RDKit |
