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Molecule
Xylenol Blue
CAS: 125-31-5 · C23H22O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125-31-5
- Molecular Formula
- C23H22O5S
- Molecular Mass
- 410.49 g/mol
Identifiers
CAS Registry Number
125-31-5
SMILES
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
InChI Key
MGUKYHHAGPFJMC-UHFFFAOYSA-N
InChI
InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
Names and Synonyms
- Xylenol Blue Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl- Synonym
- p-Xylenolsulfonephthalein Synonym
- 2,5-Xylenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-, S,S-dioxide Synonym
- p-Xylenolsulfophthalein Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethylphenol] Synonym
- 1,4-Dimethyl-5-hydroxybenzenesulfonphthalein Synonym
- p-Xylenesulfonephthalein Synonym
- p-Xylenol blue Synonym
- p-Xylenolsulfonphthalein Synonym
- Xylenol blue Synonym
- NSC 10471 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.49 g/mol | CAS Common Chemistry |
| 410.49100000000016 g/mol | RDKit | |
| 410.491 g/mol | RDKit | |
| 410.484 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OC(C2=CC(=C(O)C=C2C)C)(C3=CC(=C(O)C=C3C)C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGUKYHHAGPFJMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Xylenol blue | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.342280000000003 | RDKit |
| 4.3423 | RDKit | |
| 4.17 | chempirical lib | |
| Molar Refractivity | 109.75640000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 410.118794804 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 = 410.49 g/mol. Edit any field — others recompute live.
