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Molecule
2,5-Anhydro-4-[[[(4-Chlorophenyl)Sulfonyl]Oxy]Methyl]-1,3,4-Trideoxy-2-C-(2,4-Difluorophenyl)-1-(1H-1,2,4-Triazol-1-Yl)-D-Threo-Pentitol
CAS: 175712-02-4 · C20H18ClF2N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175712-02-4
- Molecular Formula
- C20H18ClF2N3O4S
- Molecular Mass
- 469.90 g/mol
Identifiers
CAS Registry Number
175712-02-4
SMILES
O=S(=O)(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1
InChI Key
WUPORSBDFSRGHD-XOBRGWDASA-N
InChI
InChI=1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1
Names and Synonyms
- 2,5-Anhydro-4-[[[(4-Chlorophenyl)Sulfonyl]Oxy]Methyl]-1,3,4-Trideoxy-2-C-(2,4-Difluorophenyl)-1-(1H-1,2,4-Triazol-1-Yl)-D-Threo-Pentitol Synonym
- D-threo-Pentitol, 2,5-anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)- Synonym
- Benzenesulfonic acid, 4-chloro-, [5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl]methyl ester, (3S-cis)- Synonym
- 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.90 g/mol | CAS Common Chemistry |
| 469.89700000000016 g/mol | RDKit | |
| 469.897 g/mol | RDKit | |
| 470.895 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC1COC(C2=CC=C(F)C=C2F)(CN3N=CN=C3)C1)C4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18ClF2N3O4S/c21-15-1-4-17(5-2-15)31(27,28)30-10-14-8-20(29-9-14,11-26-13-24-12-25-26)18-6-3-16(22)7-19(18)23/h1-7,12-14H,8-11H2/t14-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WUPORSBDFSRGHD-XOBRGWDASA-N | CAS Common Chemistry |
| Name | 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-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 | 3.547200000000002 | RDKit |
| 3.5472 | RDKit | |
| Molar Refractivity | 106.7068 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 469.067461176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 469.90 g/mol. Edit any field — others recompute live.
