6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane

• ChemBase ID: 65344
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C1C2(CO1)CN(C2)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)COC2
• InChI: InChI=1S/C12H15NO3S/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3
• InChIKey: DVSLPPSXVDZQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane
• IUPAC Traditional name: 6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane
• Synonyms: 6-(p-Toluenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane; 6-[(4-Methylphenyl)sulfonyl]-2-oxa-6-azaspiro[3.3]heptane

Database IDs

• CAS Number: 13573-28-9
• MDL Number: MFCD13180735
• PubChem SID: 162031083
• PubChem CID: 23319891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0003213
• LogD (pH = 7.4): 1.0003213
• Log P: 1.0003213
• Molar Refractivity: 64.7455 cm^3
• Polarizability: 25.835518 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%
• Empirical Formula (Hill Notation): C12H15NO3S

DETAILS

Sigma Aldrich - L500488

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Sales restrictions may apply.