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Molecule
Sulbenicillin Sodium
CAS: 28002-18-8 · C16H18N2Na2O7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28002-18-8
- Molecular Formula
- C16H18N2Na2O7S2
- Molecular Mass
- 460.44 g/mol
Identifiers
CAS Registry Number
28002-18-8
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 Key
IGNODAGFTVBLTL-HCIBPFAFSA-N
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
Names and Synonyms
- Sulbenicillin Sodium Common Name
- 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)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenyl-2-sulfoacetamido)-, disodium salt Synonym
- 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)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, disodium salt, (2S,5R,6R)- Synonym
- Sulfocillin Synonym
- α-Sulfobenzylpenicillin sodium salt Synonym
- α-Sulfobenzylpenicillin disodium salt Synonym
- Disodium sulbenicillin Synonym
- Lilacillin Synonym
- Disodium sulfobenzylpenicillin Synonym
- Kedacillin Synonym
- Sodium sulbenicillin Synonym
- α-Sulfocillin Synonym
- Sulbenicillin disodium Synonym
- Sulbenicillin sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.44 g/mol | CAS Common Chemistry |
| 460.4410000000002 g/mol | RDKit | |
| 460.441 g/mol | RDKit | |
| 462.443 g/mol | chempirical lib | |
| 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 |
| 0.3259 | RDKit | |
| Molar Refractivity | 109.81920000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 460.0350814759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 460.44 g/mol. Edit any field — others recompute live.
