5-(4-methylbenzenesulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane

• ChemBase ID: 291239
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: O=S(=O)(N1C2COC(C2)C1)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2CC1CO2
• InChI: InChI=1S/C12H15NO3S/c1-9-2-4-12(5-3-9)17(14,15)13-7-11-6-10(13)8-16-11/h2-5,10-11H,6-8H2,1H3
• InChIKey: DGJPYYSNZWXYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylbenzenesulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 5-(4-methylbenzenesulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane
• Synonyms: 5-Tosyl-2-oxa-5-azabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 937612-36-7
• PubChem SID: 180676770
• PubChem CID: 16638377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3295186
• LogD (pH = 7.4): 1.3295186
• Log P: 1.3295186
• Molar Refractivity: 64.3618 cm^3
• Polarizability: 25.835466 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%