7,7-dimethyl-2-(4-methylbenzenesulfonyl)-6,8-dioxa-2-azaspiro[3.5]nonane

• ChemBase ID: 117065
• Molecular Formular: C15H21NO4S
• Molecular Mass: 311.39654
• Monoisotopic Mass: 311.11912916
• SMILES: S(=O)(=O)(N1CC2(C1)COC(OC2)(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)COC(OC2)(C)C
• InChI: InChI=1S/C15H21NO4S/c1-12-4-6-13(7-5-12)21(17,18)16-8-15(9-16)10-19-14(2,3)20-11-15/h4-7H,8-11H2,1-3H3
• InChIKey: VIIHDYGCBIYCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(4-methylbenzenesulfonyl)-6,8-dioxa-2-azaspiro[3.5]nonane
• IUPAC Traditional name: 7,7-dimethyl-2-(4-methylbenzenesulfonyl)-6,8-dioxa-2-azaspiro[3.5]nonane
• Synonyms: 7,7-dimethyl-2-[(4-methylphenyl)sulfonyl]-6,8-dioxa-2-azaspiro[3.5]nonane

Database IDs

• MDL Number: MFCD21091992
• PubChem SID: 162102412
• PubChem CID: 23319892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5410423
• LogD (pH = 7.4): 1.5410423
• Log P: 1.5410423
• Molar Refractivity: 80.4626 cm^3
• Polarizability: 32.058815 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.738

Product Information

• Purity: 95%