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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
Names and Synonyms:
Xylenol Blue
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-
p-Xylenolsulfonephthalein
2,5-Xylenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl-, S,S-dioxide
p-Xylenolsulfophthalein
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethylphenol]
1,4-Dimethyl-5-hydroxybenzenesulfonphthalein
p-Xylenesulfonephthalein
p-Xylenol blue
p-Xylenolsulfonphthalein
Xylenol blue
NSC 10471
Identifiers:
SMILES:
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.49 g/mol | CAS Common Chemistry |
| 410.49100000000016 g/mol | RDKit | |
| 410.118794804 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 109.75640000000003 | RDKit |
