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Molecule
Cefoxitin Sodium
CAS: 33564-30-6 · C16H17N3NaO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33564-30-6
- Molecular Formula
- C16H17N3NaO7S2
- Molecular Mass
- 450.45 g/mol
Identifiers
CAS Registry Number
33564-30-6
SMILES
CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21.[Na]
InChI Key
MRJZOFPLZPTXGN-XMZRARIVSA-N
InChI
InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/t14-,16+;/m1./s1
Names and Synonyms
- Cefoxitin Sodium Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, sodium salt (1:1), (6R,7S)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, monosodium salt, (6R-cis)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[(2-thienylacetyl)amino]-, monosodium salt, (6R,7S)- Synonym
- Cefoxitin sodium salt Synonym
- Cefoxitin sodium Synonym
- Cenomycin Synonym
- Monosodium cefoxitin Synonym
- Mefoxin Synonym
- Merxin Synonym
- Mefoxithin Synonym
- Mefoxitin Synonym
- MK 306 Synonym
- Farmoxin Synonym
- Betacef Synonym
- Cefaxilin sodium Synonym
- Sodium cefoxitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.45 g/mol | CAS Common Chemistry |
| 450.45000000000016 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OCC1=C(C(=O)O)N2C(=O)C(OC)(NC(=O)CC=3SC=CC3)C2SC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/t14-,16+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRJZOFPLZPTXGN-XMZRARIVSA-N | CAS Common Chemistry |
| Name | Cefoxitin sodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 152.74 Ų | RDKit |
| 165.96 Ų | chempirical lib | |
| LogP | 0.9721700000000004 | RDKit |
| 0.9722 | RDKit | |
| 1.06 | chempirical lib | |
| Molar Refractivity | 107.64210000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 450.040561164 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 |
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200 ppm
180
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| 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 = 450.45 g/mol. Edit any field — others recompute live.
