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Metacresol Purple
CAS: 2303-01-7 | C21H18O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2303-01-7
Molecular Formula:
C21H18O5S
Molecular Mass:
382.44 g/mol
Names and Synonyms:
Metacresol Purple
Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-
m-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
m-Cresol purple
Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide
o-Toluenesulfonic acid, α-hydroxy-α,α-bis(4-hydroxy-o-tolyl)-, γ-sultone
3H-2,1-Benzoxathiole, phenol deriv.
4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methylphenol]
Cresol purple
m-Cresolsulfonephthalein
Metacresol Purple
NSC 9607
3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
Identifiers:
SMILES:
Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
InChI:
InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
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 | 382.44 g/mol | CAS Common Chemistry |
| 382.43700000000007 g/mol | RDKit | |
| 382.08749467599995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Metacresol_purple | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)OC(C2=CC=C(O)C=C2C)(C3=CC=C(O)C=C3C)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLQIKGSZDTXODA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | m-Cresol purple | CAS Common Chemistry |
| Metacresol purple | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.82999999999998 Ų | RDKit |
| LogP | 3.7254400000000016 | RDKit |
| Molar Refractivity | 100.28240000000002 | RDKit |
