Back to Search
Molecule
Cefonicid Sodium
CAS: 61270-78-8 · C18H18N6Na2O8S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61270-78-8
- Molecular Formula
- C18H18N6Na2O8S3
- Molecular Mass
- 588.56 g/mol
Identifiers
CAS Registry Number
61270-78-8
SMILES
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](N=C(O)[C@H](O)c3ccccc3)C(=O)N12.[Na].[Na]
InChI Key
IJTDRENUCGUACS-RFXDPDBWSA-N
InChI
InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/t11-,13-,16-;;/m1../s1
Names and Synonyms
- Cefonicid Sodium Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, sodium salt (1:2), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(hydroxyphenylacetyl)amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, disodium salt, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-hydroxyphenylacetyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, disodium salt, (6R,7R)- Synonym
- SKF 75073 Synonym
- Cefonicid sodium Synonym
- Disodium cefonicid Synonym
- Cefonicid disodium salt Synonym
- Cefoplus Synonym
- Monocid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 588.56 g/mol | CAS Common Chemistry |
| 588.5570000000001 g/mol | RDKit | |
| 588.557 g/mol | RDKit | |
| 591.437 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CSC3N1C(=O)C3NC(=O)C(O)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/t11-,13-,16-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IJTDRENUCGUACS-RFXDPDBWSA-N | CAS Common Chemistry |
| Name | Cefonicid sodium | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 208.39999999999998 Ų | RDKit |
| 208.4 Ų | RDKit | |
| LogP | -0.8385999999999987 | RDKit |
| -0.8386 | RDKit | |
| Molar Refractivity | 134.605 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 588.014363096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 588.56 g/mol. Edit any field — others recompute live.
