4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane

• ChemBase ID: 118361
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S(=O)(=O)(N1C2(OCC1)CCNCC2)c1ccccc1
• Canonical SMILES: O=S(=O)(N1CCOC21CCNCC2)c1ccccc1
• InChI: InChI=1S/C13H18N2O3S/c16-19(17,12-4-2-1-3-5-12)15-10-11-18-13(15)6-8-14-9-7-13/h1-5,14H,6-11H2
• InChIKey: RRODFUOQKINYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
• Synonyms: 4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane

Database IDs

• MDL Number: MFCD11987114
• PubChem SID: 162090232
• PubChem CID: 44116888

CALCULATED PROPERTIES

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8217052
• LogD (pH = 7.4): -0.8647972
• Log P: 1.3729912
• Molar Refractivity: 71.588 cm^3
• Polarizability: 29.273584 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.16

Product Information

• Purity: 95+%