Back to Search
Molecule
Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[2-Bromo-6-Methyl-, Sodium Salt (1:1)
CAS: 62625-30-3 · C21H16Br2NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62625-30-3
- Molecular Formula
- C21H16Br2NaO5S
- Molecular Mass
- 563.22 g/mol
Identifiers
CAS Registry Number
62625-30-3
SMILES
Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O.[Na]
InChI Key
NXRPSDAVWYMYKX-UHFFFAOYSA-N
InChI
InChI=1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21;/h3-10,24-25H,1-2H3;
Names and Synonyms
- Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[2-Bromo-6-Methyl-, Sodium Salt (1:1) Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, monosodium salt Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- Bromocresol purple sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 563.22 g/mol | CAS Common Chemistry |
| 563.2190000000002 g/mol | RDKit | |
| 563.219 g/mol | RDKit | |
| 564.22 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S1(=O)OC(C2=CC(Br)=C(O)C(=C2)C)(C3=CC(Br)=C(O)C(=C3)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C21H16Br2O5S.Na/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21;/h3-10,24-25H,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=NXRPSDAVWYMYKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-6-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 4.869640000000005 | RDKit |
| 4.8696 | RDKit | |
| 5.03 | chempirical lib | |
| Molar Refractivity | 121.43640000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 560.898288092 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 = 563.22 g/mol. Edit any field — others recompute live.
