3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-one

• ChemBase ID: 291894
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: O=C1C2CN(S(=O)(=O)c3ccc(C)cc3)CC2C1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2C(C1)CC2=O
• InChI: InChI=1S/C13H15NO3S/c1-9-2-4-11(5-3-9)18(16,17)14-7-10-6-13(15)12(10)8-14/h2-5,10,12H,6-8H2,1H3
• InChIKey: MTXWWLRSSOSHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-one
• IUPAC Traditional name: 3-(4-methylbenzenesulfonyl)-3-azabicyclo[3.2.0]heptan-6-one
• Synonyms: 3-Tosyl-3-azabicyclo[3.2.0]heptan-6-one

Database IDs

• CAS Number: 122080-99-3
• MDL Number: MFCD12911657
• PubChem SID: 180677425
• PubChem CID: 21892510

CALCULATED PROPERTIES

• Acid pKa: 18.108288
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3667705
• LogD (pH = 7.4): 1.3667705
• Log P: 1.3667705
• Molar Refractivity: 68.3228 cm^3
• Polarizability: 27.056871 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%