sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 119371
• Molecular Formular: C8H8Br2NNaO5S
• Molecular Mass: 413.01559
• Monoisotopic Mass: 410.83876164
• SMILES: S1(=O)(=O)C2N(C(=O)C2(Br)Br)[C@H](C1(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)C(C2S(=O)(=O)C1(C)C)(Br)Br.[Na+]
• InChI: InChI=1S/C8H9Br2NO5S.Na/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)17(7,15)16;/h3,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,6?;/m0./s1
• InChIKey: BBDCZTHBOICRTO-AISPKJLBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (2S)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ^6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• Synonyms: sodium (2S)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide

Database IDs

• PubChem SID: 162107549
• PubChem CID: 42648437

CALCULATED PROPERTIES

• Acid pKa: 2.0813184
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7977061
• LogD (pH = 7.4): -3.185143
• Log P: 0.3977623
• Molar Refractivity: 74.6406 cm^3
• Polarizability: 26.194342 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+