Back to Search
Flomoxef
CAS: 99665-00-6 | C15H18F2N6O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99665-00-6
Molecular Formula:
C15H18F2N6O7S2
Molecular Mass:
496.47 g/mol
Names and Synonyms:
Flomoxef
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6R,7R)-
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6R-cis)-
5-Oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[(difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-, (6R,7R)-
(6R,7R)-7-[[2-[(Difluoromethyl)thio]acetyl]amino]-3-[[[1-(2-hydroxyethyl)-1H-tetrazol-5-yl]thio]methyl]-7-methoxy-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Flomoxef
FMOX
Identifiers:
SMILES:
CO[C@@]1(N=C(O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21
InChI:
InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1
Key Properties
Melting Point
82.5-87.5 °C
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
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 | 496.47 g/mol | CAS Common Chemistry |
| 496.4740000000003 g/mol | RDKit | |
| 496.06464535599997 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(COC2N1C(=O)C2(OC)NC(=O)CSC(F)F)CSC3=NN=NN3CCO | CAS Common Chemistry |
| InChI | InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHRBTBZOWWGKMK-DOMZBBRYSA-N | CAS Common Chemistry |
| Melting Point | 82.5-87.5 °C | CAS Common Chemistry |
| Name | Flomoxef | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 172.49 Ų | RDKit |
| LogP | -0.4502999999999999 | RDKit |
| Molar Refractivity | 105.14040000000003 | RDKit |
