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Molecule
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
Identifiers
CAS Registry Number
53716-50-0
SMILES
COC(O)=Nc1nc2ccc(S(=O)c3ccccc3)cc2[nH]1
InChI Key
BEZZFPOZAYTVHN-UHFFFAOYSA-N
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)
Names and Synonyms
- Oxfendazole Synonym
- Carbamic acid, N-[6-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Carbamic acid, [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Oxfendazole Synonym
- HOE 8105 Synonym
- Systamex Synonym
- Methyl (5-benzenesulfinyl-2-benzimidazolyl)carbamate Synonym
- Fenbendazole sulfoxide Synonym
- (±)-Fenbendazole sulfoxide Synonym
- Oxphendazole Synonym
- Oxfenbendazole Synonym
- Synanthic Synonym
- Methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate Synonym
- (5-Phenylsulfinyl-1H-benzimidazol-2-yl)carbamic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.35 g/mol | CAS Common Chemistry |
| 315.35400000000004 g/mol | RDKit | |
| 315.354 g/mol | RDKit | |
| 315.347 g/mol | chempirical lib | |
| 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 |
| 2.9215 | RDKit | |
| Molar Refractivity | 83.94290000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 315.06776227600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 315.35 g/mol. Edit any field — others recompute live.
