sodium (2S)-6,6-dibromo-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 119312
• Molecular Formular: C8H8Br2NNaO4S
• Molecular Mass: 397.01619
• Monoisotopic Mass: 394.84384702
• SMILES: C12N(C(=O)C1(Br)Br)[C@H](C(S2=O)(C)C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)C(C2S(=O)C1(C)C)(Br)Br.[Na+]
• InChI: InChI=1S/C8H9Br2NO4S.Na/c1-7(2)3(4(12)13)11-5(14)8(9,10)6(11)16(7)15;/h3,6H,1-2H3,(H,12,13);/q;+1/p-1/t3-,6?,16?;/m0./s1
• InChIKey: AUXJFQOXQOZOFS-GOEBZINLSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107493
• PubChem CID: 23683206

CALCULATED PROPERTIES

• Acid pKa: 2.1479042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.800014
• LogD (pH = 7.4): -3.2271285
• Log P: 0.35445672
• Molar Refractivity: 75.1642 cm^3
• Polarizability: 25.493166 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+