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Molecule
Phenol, 4,4′-(2,2-Dioxido-3H-1,2-Benzoxathiol-3-Ylidene)Bis[2,6-Dibromo-, Sodium Salt (1:1)
CAS: 62625-28-9 · C19H10Br4NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62625-28-9
- Molecular Formula
- C19H10Br4NaO5S
- Molecular Mass
- 692.96 g/mol
Identifiers
CAS Registry Number
62625-28-9
SMILES
O=S1(=O)Oc2ccccc2C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1.[Na]
InChI Key
LWCORDLDRJTFKJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)28-29(19,26)27;/h1-8,24-25H;
Names and Synonyms
- Phenol, 4,4′-(2,2-Dioxido-3H-1,2-Benzoxathiol-3-Ylidene)Bis[2,6-Dibromo-, Sodium Salt (1:1) Synonym
- Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, monosodium salt Synonym
- 3H-1,2-Benzoxathiole, phenol deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 692.96 g/mol | CAS Common Chemistry |
| 692.9570000000001 g/mol | RDKit | |
| 692.957 g/mol | RDKit | |
| 693.958 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S1(=O)OC=2C=CC=CC2C1(C3=CC(Br)=C(O)C(Br)=C3)C4=CC(Br)=C(O)C(Br)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)28-29(19,26)27;/h1-8,24-25H; | CAS Common Chemistry |
| InChI Key | InChIKey=LWCORDLDRJTFKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-, 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 | 83.83000000000001 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 5.781100000000004 | RDKit |
| 5.7811 | RDKit | |
| 5.77 | chempirical lib | |
| Molar Refractivity | 128.63940000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 688.6880121000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 692.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H10Br4NaO5S.
