2-hydroxy-1-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase ID: 40662
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1ccc(C(=O)CO)cc1)C
• Canonical SMILES: OCC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,10H,6H2,1H3
• InChIKey: YYIVRXHJSZKUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-methanesulfonylphenyl)ethanone
• Synonyms: 2-Hydroxy-1-[4-(methylsulphonyl)phenyl]ethan-1-one; 2-Hydroxy-4'-(methylsulphonyl)acetophenone; 2-Hydroxy-1-[4-(methylsulfonyl)phenyl]-1-ethanone

Database IDs

• CAS Number: 197240-27-0
• MDL Number: MFCD06200929
• PubChem SID: 162045425
• PubChem CID: 2763578

CALCULATED PROPERTIES

• Acid pKa: 13.71743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44604617
• LogD (pH = 7.4): -0.44604638
• Log P: -0.44604617
• Molar Refractivity: 52.1666 cm^3
• Polarizability: 20.721668 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%