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1,3-Dioxolane-4-Methanol, 2-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Ylmethyl)-, 4-(4-Methylbenzenesulfonate), (2R,4R)-Rel-
CAS: 134071-44-6 | C21H20Cl2N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134071-44-6
Molecular Formula:
C21H20Cl2N2O5S
Molecular Mass:
483.37 g/mol
Names and Synonyms:
1,3-Dioxolane-4-Methanol, 2-(2,4-Dichlorophenyl)-2-(1H-Imidazol-1-Ylmethyl)-, 4-(4-Methylbenzenesulfonate), (2R,4R)-Rel-
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel-
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), cis-
1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-methylbenzenesulfonate (ester), (2R,4R)-rel-
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChI:
InChI=1/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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 |
|---|
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 | 483.37 g/mol | CAS Common Chemistry |
| 483.37300000000016 g/mol | RDKit | |
| 482.0469981 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCC1OC(OC1)(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3)C4=CC=C(C=C4)C | CAS Common Chemistry |
| InChI | InChI=1/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=WAXNIYHZFWRPGS-AURADERDNA-N | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4-methanol, 2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-, 4-(4-methylbenzenesulfonate), (2R,4R)-rel- | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.65000000000002 Ų | RDKit |
| LogP | 4.172220000000004 | RDKit |
| Molar Refractivity | 115.50880000000001 | RDKit |
