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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
Loading 3D structure...
Basic Information
CAS Registry Number:
202189-76-2
Molecular Formula:
C23H29NO4S
Molecular Mass:
415.56 g/mol
Names and Synonyms:
Benzeneethanol, 4-[1-(4,5-Dihydro-4,4-Dimethyl-2-Oxazolyl)-1-Methylethyl]-, 1-(4-Methylbenzenesulfonate)
Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 1-(4-methylbenzenesulfonate)
Benzeneethanol, 4-[1-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)-1-methylethyl]-, 4-methylbenzenesulfonate (ester)
2-[4-[1-(4,4-Dimethyl-5H-oxazol-2-yl)-1-methylethyl]phenyl]ethyl 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OCCc2ccc(C(C)(C)C3=NC(C)(C)CO3)cc2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
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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 |
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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 | 415.56 g/mol | CAS Common Chemistry |
| 415.5550000000002 g/mol | RDKit | |
| 415.181729408 g/mol | RDKit | |
| 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 |
| LogP | 4.427920000000004 | RDKit |
| Molar Refractivity | 114.95480000000003 | RDKit |
