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Molecule
Sulbactam
CAS: 68373-14-8 · C8H11NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68373-14-8
- Molecular Formula
- C8H11NO5S
- Molecular Mass
- 233.24 g/mol
Identifiers
CAS Registry Number
68373-14-8
SMILES
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChI Key
FKENQMMABCRJMK-RITPCOANSA-N
InChI
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
Names and Synonyms
- Sulbactam Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S-cis)- Synonym
- CP 45899 Synonym
- Penicillanic acid sulfone Synonym
- Penicillanic acid 1,1-dioxide Synonym
- Sulbactam Synonym
- Penicillanic acid dioxide Synonym
- Penicillanic acid S,S-dioxide Synonym
- Betamaze Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.24 g/mol | CAS Common Chemistry |
| 233.24499999999998 g/mol | RDKit | |
| 233.245 g/mol | RDKit | |
| 233.238 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1N2C(=O)CC2S(=O)(=O)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKENQMMABCRJMK-RITPCOANSA-N | CAS Common Chemistry |
| Melting Point | 148-151 °C | CAS Common Chemistry |
| Name | Sulbactam | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.75 Ų | RDKit |
| LogP | -0.794999999999999 | RDKit |
| -0.795 | RDKit | |
| Molar Refractivity | 49.67360000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 233.035793452 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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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.
External Resources
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MW = 233.24 g/mol. Edit any field — others recompute live.
