Back to Search
Α-D-Erythro-Pentofuranose, 2-Deoxy-2,2-Difluoro-, 3,5-Dibenzoate 1-Methanesulfonate
CAS: 134877-42-2 | C20H18F2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
134877-42-2
Molecular Formula:
C20H18F2O8S
Molecular Mass:
456.42 g/mol
Names and Synonyms:
Α-D-Erythro-Pentofuranose, 2-Deoxy-2,2-Difluoro-, 3,5-Dibenzoate 1-Methanesulfonate
α-D-erythro-Pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate
Identifiers:
SMILES:
CS(=O)(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1(F)F
InChI:
InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19-/m1/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 | 456.42 g/mol | CAS Common Chemistry |
| 456.4190000000001 g/mol | RDKit | |
| 456.06904497599993 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OS(=O)(=O)C)C(F)(F)C1OC(=O)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIAQHZDWFACWFK-GPMSIDNRSA-N | CAS Common Chemistry |
| Name | α-D-erythro-Pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.20000000000002 Ų | RDKit |
| LogP | 2.4054 | RDKit |
| Molar Refractivity | 101.90680000000002 | RDKit |
