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

• ChemBase ID: 119635
• Molecular Formular: C8H10NNaO5S
• Molecular Mass: 255.22347
• Monoisotopic Mass: 255.01773771
• SMILES: S1(=O)(=O)C([C@@H](N2C1CC2=O)C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C.[Na+]
• InChI: InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5?,6-;/m0./s1
• InChIKey: NKZMPZCWBSWAOX-PQAGPIFVSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107705
• PubChem CID: 23683210

CALCULATED PROPERTIES

• Acid pKa: 3.0900245
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.271277
• LogD (pH = 7.4): -4.3542833
• Log P: -0.8914056
• Molar Refractivity: 59.0516 cm^3
• Polarizability: 20.060627 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+