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Molecule
Benzeneethanol, 4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]-, 1-(4-Methylbenzenesulfonate)
CAS: 202189-76-2 · C23H29NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202189-76-2
- Molecular Formula
- C23H29NO4S
- Molecular Mass
- 415.56 g/mol
Identifiers
CAS Registry Number
202189-76-2
SMILES
Cc1ccc(S(=O)(=O)OCCc2ccc(C(C)(C)C3=NC(C)(C)CO3)cc2)cc1
InChI Key
BGUOPDZOVDIWLE-UHFFFAOYSA-N
InChI
InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3
Names and Synonyms
- Benzeneethanol, 4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]-, 1-(4-Methylbenzenesulfonate) Synonym
- Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate) Synonym
- Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 4-methylbenzenesulfonate (ester) Synonym
- 2-[4-[1-(4,4-Dimethyl-5H-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.56 g/mol | CAS Common Chemistry |
| 415.5550000000002 g/mol | RDKit | |
| 415.555 g/mol | RDKit | |
| 415.548 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCCC1=CC=C(C=C1)C(C2=NC(C)(C)CO2)(C)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H29NO4S/c1-17-6-12-20(13-7-17)29(25,26)28-15-14-18-8-10-19(11-9-18)23(4,5)21-24-22(2,3)16-27-21/h6-13H,14-16H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGUOPDZOVDIWLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.96000000000001 Ų | RDKit |
| 64.96 Ų | RDKit | |
| LogP | 4.427920000000004 | RDKit |
| 4.4279 | RDKit | |
| Molar Refractivity | 114.95480000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4348 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 415.181729408 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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20
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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 = 415.56 g/mol. Edit any field — others recompute live.
