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Molecule
Bromthymol Blue Sodium
CAS: 34722-90-2 · C27H28Br2NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34722-90-2
- Molecular Formula
- C27H28Br2NaO5S
- Molecular Mass
- 647.38 g/mol
Identifiers
CAS Registry Number
34722-90-2
SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br.[Na]
InChI Key
ZOXDKURIIXJFOT-UHFFFAOYSA-N
InChI
InChI=1S/C27H28Br2O5S.Na/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6;/h7-14,30-31H,1-6H3;
Names and Synonyms
- Bromthymol Blue Sodium Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, monosodium salt Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- Bromthymol blue sodium Synonym
- Bromothymol blue sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 647.38 g/mol | CAS Common Chemistry |
| 647.3810000000003 g/mol | RDKit | |
| 647.381 g/mol | RDKit | |
| 648.382 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S1(=O)OC(C=2C=CC=CC21)(C3=CC(=C(O)C(Br)=C3C)C(C)C)C4=CC(=C(O)C(Br)=C4C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H28Br2O5S.Na/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6;/h7-14,30-31H,1-6H3; | CAS Common Chemistry |
| InChI Key | InChIKey=ZOXDKURIIXJFOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromthymol blue sodium | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 7.116440000000007 | RDKit |
| 7.1164 | RDKit | |
| 7.37 | chempirical lib | |
| Molar Refractivity | 149.61439999999982 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 644.9921884759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 647.38 g/mol. Edit any field — others recompute live.
