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Molecule
Metacresol Purple
CAS: 2303-01-7 · C21H18O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2303-01-7
- Molecular Formula
- C21H18O5S
- Molecular Mass
- 382.44 g/mol
Identifiers
CAS Registry Number
2303-01-7
SMILES
Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21
InChI Key
OLQIKGSZDTXODA-UHFFFAOYSA-N
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
Names and Synonyms
- Metacresol Purple Common Name
- Phenol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl- Synonym
- m-Cresol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide Synonym
- m-Cresol purple Synonym
- Phenol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide Synonym
- o-Toluenesulfonic acid, α-hydroxy-α,α-bis(4-hydroxy-o-tolyl)-, γ-sultone Synonym
- 3H-2,1-Benzoxathiole, phenol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methylphenol] Synonym
- Cresol purple Synonym
- m-Cresolsulfonephthalein Synonym
- Metacresol Purple Synonym
- NSC 9607 Synonym
- 3,3-Bis(4-hydroxy-2-methylphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.44 g/mol | CAS Common Chemistry |
| 382.43700000000007 g/mol | RDKit | |
| 382.437 g/mol | RDKit | |
| 382.43 g/mol | chempirical lib | |
| 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 |
| 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 |
| 83.83 Ų | RDKit | |
| LogP | 3.7254400000000016 | RDKit |
| 3.7254 | RDKit | |
| 3.39 | chempirical lib | |
| Molar Refractivity | 100.28240000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 382.08749467599995 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 = 382.44 g/mol. Edit any field — others recompute live.
