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Phenol, 4,4′-(2,2-Dioxido-3H-1,2-Benzoxathiol-3-Ylidene)Bis[2,6-Dibromo-3-Methyl-, Sodium Salt (1:1)
CAS: 62625-32-5 | C21H14Br4NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62625-32-5
Molecular Formula:
C21H14Br4NaO5S
Molecular Mass:
721.01 g/mol
Names and Synonyms:
Phenol, 4,4′-(2,2-Dioxido-3H-1,2-Benzoxathiol-3-Ylidene)Bis[2,6-Dibromo-3-Methyl-, Sodium Salt (1:1)
Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, sodium salt (1:1)
Phenol, 4,4′-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide, monosodium salt
Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, monosodium salt
3H-1,2-Benzoxathiole, phenol deriv.
Identifiers:
SMILES:
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)c3ccccc3OS2(=O)=O)cc(Br)c(O)c1Br.[Na]
InChI:
InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29;/h3-8,26-27H,1-2H3;
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 | 721.01 g/mol | CAS Common Chemistry |
| 721.0110000000002 g/mol | RDKit | |
| 716.719312228 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S1(=O)OC=2C=CC=CC2C1(C3=CC(Br)=C(O)C(Br)=C3C)C4=CC(Br)=C(O)C(Br)=C4C | CAS Common Chemistry |
| InChI | InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29;/h3-8,26-27H,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=OLIIKGZXWGINEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 32 | 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 | 6.3979400000000055 | RDKit |
| Molar Refractivity | 138.11339999999993 | RDKit |
