1-(4-methanesulfinylphenyl)ethan-1-one

• ChemBase ID: 285338
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: S(=O)(c1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)C
• InChI: InChI=1S/C9H10O2S/c1-7(10)8-3-5-9(6-4-8)12(2)11/h3-6H,1-2H3
• InChIKey: NTUFNCGULZBNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfinylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methanesulfinylphenyl)ethanone
• Synonyms: 1-(4-methanesulfinylphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD20731241
• PubChem SID: 180670869
• PubChem CID: 11052281

CALCULATED PROPERTIES

• Acid pKa: 15.892994
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26430798
• LogD (pH = 7.4): 0.26430798
• Log P: 0.26430798
• Molar Refractivity: 50.8224 cm^3
• Polarizability: 19.499043 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.42

Product Information

• Purity: 95%