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Molecule
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
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Basic Information
- CAS Registry Number
- 149809-43-8
- Molecular Formula
- C21H21F2N3O4S
- Molecular Mass
- 449.48 g/mol
Identifiers
CAS Registry Number
149809-43-8
SMILES
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(F)cc3F)C2)cc1
InChI Key
DFWVLCJRFGIRAK-KKSFZXQISA-N
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
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 Systematic Name
- 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)- Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.48 g/mol | CAS Common Chemistry |
| 449.4790000000001 g/mol | RDKit | |
| 449.479 g/mol | RDKit | |
| 450.48 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.31000000000002 Ų | RDKit |
| 83.31 Ų | RDKit | |
| LogP | 3.2022200000000023 | RDKit |
| 3.2022 | RDKit | |
| Molar Refractivity | 106.43380000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 449.122083592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 449.48 g/mol. Edit any field — others recompute live.
