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Sulbenicillin Sodium
CAS: 28002-18-8 | C16H18N2Na2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28002-18-8
Molecular Formula:
C16H18N2Na2O7S2
Molecular Mass:
460.44 g/mol
Names and Synonyms:
Sulbenicillin Sodium
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-, sodium salt (1:2), (2S,5R,6R)-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfoacetamido)-, disodium salt
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, disodium salt, [2S-(2α,5α,6β)]-
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, disodium salt, (2S,5R,6R)-
Sulfocillin
α-Sulfobenzylpenicillin sodium salt
α-Sulfobenzylpenicillin disodium salt
Disodium sulbenicillin
Lilacillin
Disodium sulfobenzylpenicillin
Kedacillin
Sodium sulbenicillin
α-Sulfocillin
Sulbenicillin disodium
Sulbenicillin sodium
Identifiers:
SMILES:
CC1(C)S[C@@H]2[C@H](N=C(O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O.[Na].[Na]
InChI:
InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/t9-,10?,11+,14-;;/m1../s1
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 | 460.44 g/mol | CAS Common Chemistry |
| 460.4410000000002 g/mol | RDKit | |
| 460.0350814759999 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)C1N2C(=O)C(NC(=O)C(C=3C=CC=CC3)S(=O)(=O)O)C2SC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O7S2.2Na/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25);;/t9-,10?,11+,14-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IGNODAGFTVBLTL-HCIBPFAFSA-N | CAS Common Chemistry |
| Name | Sulbenicillin sodium | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.57 Ų | RDKit |
| LogP | 0.32590000000000063 | RDKit |
| Molar Refractivity | 109.81920000000008 | RDKit |
