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Molecule
Cefoxitin
CAS: 35607-66-0 · C16H17N3O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35607-66-0
- Molecular Formula
- C16H17N3O7S2
- Molecular Mass
- 427.46 g/mol
Identifiers
CAS Registry Number
35607-66-0
SMILES
CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21
InChI Key
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
InChI
InChI=1S/C16H17N3O7S2/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 Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (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]-, (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]-, (6R,7S)- Synonym
- (6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cefoxitin Synonym
- Cephoxitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.46 g/mol | CAS Common Chemistry |
| 427.46000000000015 g/mol | RDKit | |
| Canonical SMILES | 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/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=WZOZEZRFJCJXNZ-ZBFHGGJFSA-N | CAS Common Chemistry |
| Melting Point | 149-150 °C | CAS Common Chemistry |
| Name | Cefoxitin | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 1.3529700000000005 | RDKit |
| 1.353 | RDKit | |
| Molar Refractivity | 101.88810000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 427.050791884 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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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 = 427.46 g/mol. Edit any field — others recompute live.
