(5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one

• ChemBase ID: 173481
• Molecular Formular: C13H16O2S
• Molecular Mass: 236.32994
• Monoisotopic Mass: 236.08710075
• SMILES: C1(C(=O)C[C@@H](CC1)C)S(=O)c1ccccc1
• Canonical SMILES: C[C@@H]1CCC(C(=O)C1)S(=O)c1ccccc1
• InChI: InChI=1S/C13H16O2S/c1-10-7-8-13(12(14)9-10)16(15)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13?,16?/m1/s1
• InChIKey: IOEXQTWDEVPGTC-NBZBQWRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one
• IUPAC Traditional name: (5R)-2-(benzenesulfinyl)-5-methylcyclohexan-1-one
• Synonyms: (5R)-5-Methyl-2-(phenylsulfinyl)cyclohexanone

Database IDs

• CAS Number: 88154-77-2
• PubChem SID: 164229391
• PubChem CID: 11118048

CALCULATED PROPERTIES

• Acid pKa: 11.564773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5859523
• LogD (pH = 7.4): 2.585923
• Log P: 2.5859525
• Molar Refractivity: 66.3631 cm^3
• Polarizability: 26.156843 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Gel