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Molecule
Zaltoprofen
CAS: 89482-00-8 · C17H14O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89482-00-8
- Molecular Formula
- C17H14O3S
- Molecular Mass
- 298.36 g/mol
Identifiers
CAS Registry Number
89482-00-8
SMILES
CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
InChI Key
MUXFZBHBYYYLTH-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
Names and Synonyms
- Zaltoprofen Synonym
- Dibenzo[b,f]thiepin-2-acetic acid, 10,11-dihydro-α-methyl-10-oxo- Synonym
- 10,11-Dihydro-α-methyl-10-oxodibenzo[b,f]thiepin-2-acetic acid Synonym
- CN 100 Synonym
- Zaltoprofen Synonym
- CN 100 (antiphlogistic) Synonym
- Soleton Synonym
- 2-(10,11-Dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic acid Synonym
- 2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Name | Zaltoprofen | CAS Common Chemistry |
| Molecular Mass | 298.36 g/mol | CAS Common Chemistry |
| 298.363 g/mol | RDKit | |
| 298.356 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C1=CC=C2SC=3C=CC=CC3C(=O)CC2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=MUXFZBHBYYYLTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 3.764700000000002 | RDKit |
| 3.7647 | RDKit | |
| Molar Refractivity | 81.09230000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 298.066365308 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 |
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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.
External Resources
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MW = 298.36 g/mol. Edit any field — others recompute live.
