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Oxfendazole
CAS: 53716-50-0 | C15H13N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53716-50-0
Molecular Formula:
C15H13N3O3S
Molecular Mass:
315.35 g/mol
Names and Synonyms:
Oxfendazole
Carbamic acid, N-[6-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
Oxfendazole
HOE 8105
Systamex
Methyl (5-benzenesulfinyl-2-benzimidazolyl)carbamate
Fenbendazole sulfoxide
(±)-Fenbendazole sulfoxide
Oxphendazole
Oxfenbendazole
Synanthic
Methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate
(5-Phenylsulfinyl-1H-benzimidazol-2-yl)carbamic acid methyl ester
Identifiers:
SMILES:
COC(O)=Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1
InChI:
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
Key Properties
Melting Point
253 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 | 315.35 g/mol | CAS Common Chemistry |
| 315.35400000000004 g/mol | RDKit | |
| 315.06776227600005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)S(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BEZZFPOZAYTVHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253 °C (decomp) | CAS Common Chemistry |
| Name | Oxfendazole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| LogP | 2.921500000000001 | RDKit |
| Molar Refractivity | 83.94290000000004 | RDKit |
