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Molecule
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
Identifiers
CAS Registry Number
62625-32-5
SMILES
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)c3ccccc3OS2(=O)=O)cc(Br)c(O)c1Br.[Na]
InChI Key
OLIIKGZXWGINEQ-UHFFFAOYSA-N
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;
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) Synonym
- Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, monosodium salt Synonym
- 3H-1,2-Benzoxathiole, phenol deriv. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 721.01 g/mol | CAS Common Chemistry |
| 721.0110000000002 g/mol | RDKit | |
| 721.011 g/mol | RDKit | |
| 722.012 g/mol | chempirical lib | |
| 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 |
| 6.3979 | RDKit | |
| 6.55 | chempirical lib | |
| Molar Refractivity | 138.11339999999993 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 716.719312228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 721.01 g/mol. Edit any field — others recompute live.
