2-methanesulfonylcyclopentan-1-one

• ChemBase ID: 279231
• Molecular Formular: C6H10O3S
• Molecular Mass: 162.2068
• Monoisotopic Mass: 162.03506518
• SMILES: S(=O)(=O)(C1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCC1S(=O)(=O)C
• InChI: InChI=1S/C6H10O3S/c1-10(8,9)6-4-2-3-5(6)7/h6H,2-4H2,1H3
• InChIKey: LMJFZVZRSUHVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylcyclopentan-1-one
• IUPAC Traditional name: 2-methanesulfonylcyclopentan-1-one
• Synonyms: 2-methanesulfonylcyclopentan-1-one

Database IDs

• MDL Number: MFCD15209749
• PubChem SID: 164335141
• PubChem CID: 13128899

CALCULATED PROPERTIES

• Acid pKa: 7.5992303
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.156707
• LogD (pH = 7.4): -0.36580867
• Log P: -0.15326734
• Molar Refractivity: 37.1613 cm^3
• Polarizability: 15.382818 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.925

Product Information

• Purity: 95%