Back to Search
2,5-Anhydro-1,3,4-Trideoxy-2-C-(2,4-Difluorophenyl)-4-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]-1-(1H-1,2,4-Triazol-1-Yl)-D-Threo-Pentitol
CAS: 149809-43-8 | C21H21F2N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149809-43-8
Molecular Formula:
C21H21F2N3O4S
Molecular Mass:
449.48 g/mol
Names and Synonyms:
2,5-Anhydro-1,3,4-Trideoxy-2-C-(2,4-Difluorophenyl)-4-[[[(4-Methylphenyl)Sulfonyl]Oxy]Methyl]-1-(1H-1,2,4-Triazol-1-Yl)-D-Threo-Pentitol
D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-
2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1
InChI:
InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
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 | 449.48 g/mol | CAS Common Chemistry |
| 449.4790000000001 g/mol | RDKit | |
| 449.122083592 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCC1COC(C2=CC=C(F)C=C2F)(CN3N=CN=C3)C1)C4=CC=C(C=C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DFWVLCJRFGIRAK-KKSFZXQISA-N | CAS Common Chemistry |
| Name | 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol | 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 | 83.31000000000002 Ų | RDKit |
| LogP | 3.2022200000000023 | RDKit |
| Molar Refractivity | 106.43380000000005 | RDKit |
