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Molecule
Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[5-Methyl-2-(1-Methylethyl)-, Sodium Salt (1:1)
CAS: 62625-21-2 · C27H30NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62625-21-2
- Molecular Formula
- C27H30NaO5S
- Molecular Mass
- 489.59 g/mol
Identifiers
CAS Registry Number
62625-21-2
SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21.[Na]
InChI Key
HVGAACYQDSQPEM-UHFFFAOYSA-N
InChI
InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;
Names and Synonyms
- Phenol, 4,4′-(1,1-Dioxido-3H-2,1-Benzoxathiol-3-Ylidene)Bis[5-Methyl-2-(1-Methylethyl)-, Sodium Salt (1:1) Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, sodium salt (1:1) Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, S,S-dioxide, monosodium salt Synonym
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, monosodium salt Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- Thymol blue sodium salt Synonym
- Thymol blue monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.59 g/mol | CAS Common Chemistry |
| 489.58900000000017 g/mol | RDKit | |
| 489.589 g/mol | RDKit | |
| 490.59 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S1(=O)OC(C2=CC(=C(O)C=C2C)C(C)C)(C3=CC(=C(O)C=C3C)C(C)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3; | CAS Common Chemistry |
| InChI Key | InChIKey=HVGAACYQDSQPEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.82999999999998 Ų | RDKit |
| 83.83 Ų | RDKit | |
| LogP | 5.591440000000006 | RDKit |
| 5.5914 | RDKit | |
| 5.86 | chempirical lib | |
| Molar Refractivity | 134.21439999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 489.17116433999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 489.59 g/mol. Edit any field — others recompute live.
