1-[4-(cyclopentanesulfonyl)phenyl]ethan-1-one

• ChemBase ID: 256003
• Molecular Formular: C13H16O3S
• Molecular Mass: 252.32934
• Monoisotopic Mass: 252.08201537
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)C1CCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C13H16O3S/c1-10(14)11-6-8-13(9-7-11)17(15,16)12-4-2-3-5-12/h6-9,12H,2-5H2,1H3
• InChIKey: PDRBLTYVTKBWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(cyclopentanesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclopentanesulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(cyclopentylsulfonyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD10686709
• PubChem SID: 164311913
• PubChem CID: 25312583

CALCULATED PROPERTIES

• Acid pKa: 15.626781
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0302823
• LogD (pH = 7.4): 2.0302823
• Log P: 2.0302823
• Molar Refractivity: 66.7116 cm^3
• Polarizability: 26.683767 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%