disodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-phenyl-2-sulfonatoacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 105799
• Molecular Formular: C16H16N2Na2O7S2
• Molecular Mass: 458.41698
• Monoisotopic Mass: 458.01943142
• SMILES: O=C([O-])[C@@H]1N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])[C@H]2SC1(C)C.[Na+].[Na+]
• Canonical SMILES: O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[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);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1
• InChIKey: FWRNIJIOFYDBES-ZQDFAFASSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-phenyl-2-sulfonatoacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: disodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2R)-2-phenyl-2-sulfonatoacetamido]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: SULBENICILLIN DISODIUM SALT

Database IDs

• CAS Number: 28002-18-8
• EC Number: 248-769-3
• PubChem SID: 162093858
• PubChem CID: 45357485

CALCULATED PROPERTIES

• Acid pKa: -1.0893137
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.3381844
• LogD (pH = 7.4): -5.452989
• Log P: 0.38029066
• Molar Refractivity: 104.223 cm^3
• Polarizability: 37.91446 Å^3
• Polar Surface Area: 146.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: XH9890000

DETAILS

MP Biomedicals - 02194182

Disodium Salt