[3-methyl-3-(2-methyl-4-phenylbutane-2-sulfonyl)butyl]benzene

• ChemBase ID: 112113
• Molecular Formular: C22H30O2S
• Molecular Mass: 358.5374
• Monoisotopic Mass: 358.1966512
• SMILES: CC(C)(CCc1ccccc1)S(=O)(=O)C(C)(C)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)C(CCc1ccccc1)(C)C)(CCc1ccccc1)C
• InChI: InChI=1S/C22H30O2S/c1-21(2,17-15-19-11-7-5-8-12-19)25(23,24)22(3,4)18-16-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3
• InChIKey: QCBCDULWFNRZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-methyl-3-(2-methyl-4-phenylbutane-2-sulfonyl)butyl]benzene
• IUPAC Traditional name: [3-methyl-3-(2-methyl-4-phenylbutane-2-sulfonyl)butyl]benzene
• Synonyms: BENZYL-tert-BUTYL SULFONE

Database IDs

• CAS Number: 20282-89-7
• PubChem SID: 162096895
• PubChem CID: 25021291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.921873
• LogD (pH = 7.4): 5.921873
• Log P: 5.921873
• Molar Refractivity: 106.0862 cm^3
• Polarizability: 42.544895 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222606

MP Biomedicals Rare Chemical collection