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Molecule
Pyrocatechol Violet
CAS: 115-41-3 · C19H14O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-41-3
- Molecular Formula
- C19H14O7S
- Molecular Mass
- 386.38 g/mol
Identifiers
CAS Registry Number
115-41-3
SMILES
O=S1(=O)OC(c2ccc(O)c(O)c2)(c2ccc(O)c(O)c2)c2ccccc21
InChI Key
RRRCKIRSVQAAAS-UHFFFAOYSA-N
InChI
InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H
Names and Synonyms
- Pyrocatechol Violet Synonym
- 1,2-Benzenediol, 4,4′-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis- Synonym
- Pyrocatechol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide Synonym
- Pyrocatechol violet Synonym
- 1,2-Benzenediol, 4,4′-(3H-2,1-benzoxathiol-3-ylidene)bis-, S,S-dioxide Synonym
- 3H-2,1-Benzoxathiole, 1,2-benzenediol deriv. Synonym
- 4,4′-(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[1,2-benzenediol] Synonym
- 3H-2,1-Benzoxathiole, 3,3-bis(3,4-dihydroxyphenyl)-, 1,1-dioxide Synonym
- PKF Synonym
- Catechol violet Synonym
- Pyrocatechin sulfonephthalein Synonym
- Pyrocatechol sulfonephthalein Synonym
- Pyrocatechin violet Synonym
- NSC 8805 Synonym
- 3,3-Bis(3,4-dihydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.38 g/mol | CAS Common Chemistry |
| 386.3810000000001 g/mol | RDKit | |
| 386.381 g/mol | RDKit | |
| 386.374 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)OC(C2=CC=C(O)C(O)=C2)(C3=CC=C(O)C(O)=C3)C=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C19H14O7S/c20-14-7-5-11(9-16(14)22)19(12-6-8-15(21)17(23)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,20-23H | CAS Common Chemistry |
| InChI Key | InChIKey=RRRCKIRSVQAAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C (decomp) | CAS Common Chemistry |
| Name | Pyrocatechol violet | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 124.29000000000002 Ų | RDKit |
| 124.29 Ų | RDKit | |
| LogP | 2.519800000000002 | RDKit |
| 2.5198 | RDKit | |
| Molar Refractivity | 94.138 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 386.04602378799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 386.38 g/mol. Edit any field — others recompute live.
