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Molecule
Sulbactam Pivoxil
CAS: 69388-79-0 · C14H21NO7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69388-79-0
- Molecular Formula
- C14H21NO7S
- Molecular Mass
- 347.39 g/mol
Identifiers
CAS Registry Number
69388-79-0
SMILES
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C
InChI Key
OHPVYKXTRACOSQ-ZJUUUORDSA-N
InChI
InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
Names and Synonyms
- Sulbactam Pivoxil Common Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, 4,4-dioxide, (2S,5R)- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, 4,4-dioxide, (2S-cis)- Synonym
- CP 47904 Synonym
- Sulbactam pivoxil Synonym
- (Pivaloyloxy)methyl penicillanate S,S-dioxide Synonym
- Unasyn Oral Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.39 g/mol | CAS Common Chemistry |
| 347.38900000000007 g/mol | RDKit | |
| 347.389 g/mol | RDKit | |
| 347.382 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOC(=O)C(C)(C)C)C1N2C(=O)CC2S(=O)(=O)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OHPVYKXTRACOSQ-ZJUUUORDSA-N | CAS Common Chemistry |
| Name | Sulbactam pivoxil | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.04999999999998 Ų | RDKit |
| 107.05 Ų | RDKit | |
| LogP | 0.21040000000000036 | RDKit |
| 0.2104 | RDKit | |
| Molar Refractivity | 78.54380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 347.103873012 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
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 = 347.39 g/mol. Edit any field — others recompute live.
