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

• ChemBase ID: 119360
• Molecular Formular: C8H8Br2NNaO3S
• Molecular Mass: 381.01679
• Monoisotopic Mass: 378.8489324
• SMILES: N12C(C(C1=O)(Br)Br)SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)C(C2SC1(C)C)(Br)Br.[Na+]
• InChI: InChI=1S/C8H9Br2NO3S.Na/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)15-7;/h3,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,6?;/m0./s1
• InChIKey: XWUDUANQIPYTLG-AISPKJLBSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107965
• PubChem CID: 42648436

CALCULATED PROPERTIES

• Acid pKa: 2.4007442
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4902424
• LogD (pH = 7.4): -2.0863028
• Log P: 1.4880196
• Molar Refractivity: 73.7925 cm^3
• Polarizability: 24.807915 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+