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Molecule
Flomoxef Sodium
CAS: 92823-03-5 · C15H18F2N6NaO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92823-03-5
- Molecular Formula
- C15H18F2N6NaO7S2
- Molecular Mass
- 519.46 g/mol
Identifiers
CAS Registry Number
92823-03-5
SMILES
CO[C@@]1(N=C(O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21.[Na]
InChI Key
SYHZUFMYQQRMKT-YLCXCWDSSA-N
InChI
InChI=1S/C15H18F2N6O7S2.Na/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
Names and Synonyms
- Flomoxef Sodium Synonym
- 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-, sodium salt (1:1), (6R,7R)- Synonym
- 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-, monosodium salt, (6R-cis)- Synonym
- 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-, monosodium salt, (6R,7R)- Synonym
- 6315S Synonym
- Flomoxef sodium Synonym
- 6315 S Shionogi Synonym
- Flomoxef sodium salt Synonym
- Flumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.46 g/mol | CAS Common Chemistry |
| 519.4640000000003 g/mol | RDKit | |
| 519.464 g/mol | RDKit | |
| 521.343 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=C(COC2N1C(=O)C2(OC)NC(=O)CSC(F)F)CSC3=NN=NN3CCO | CAS Common Chemistry |
| InChI | InChI=1S/C15H18F2N6O7S2.Na/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=SYHZUFMYQQRMKT-YLCXCWDSSA-N | CAS Common Chemistry |
| Name | Flomoxef sodium | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 172.49 Ų | RDKit |
| LogP | -0.8310999999999993 | RDKit |
| -0.8311 | RDKit | |
| Molar Refractivity | 110.89440000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 519.054414636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 519.46 g/mol. Edit any field — others recompute live.
