(3S)-3-aminooxetan-2-one; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 796157
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.O1C(=O)[C@H](C1)N
• Canonical SMILES: N[C@H]1COC1=O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C3H5NO2/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-6-3(2)5/h2-5H,1H3,(H,8,9,10);2H,1,4H2/t;2-/m.0/s1
• InChIKey: AHPNSUJOZQROEQ-WNQIDUERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminooxetan-2-one; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (3S)-3-aminooxetan-2-one; toluenesulfonic acid
• Synonyms: (S)-3-AMino-2-oxetanone p-toluenesulfonic acid salt

Database IDs

• CAS Number: 112839-95-9

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%