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

• ChemBase ID: 10068
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)C
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H,1-2H3
• InChIKey: KAVZYDHKJNABPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)ethanone
• Synonyms: 4'-(Methylsulfonyl)acetophenone; 1-[4-(methylsulfonyl)phenyl]ethan-1-one; 4'-(Methylsulphonyl)acetophenone 98%; 1-[4-(Methylsulfonyl)phenyl]-1-ethanone; 4-(Methylsulfonyl)acetophenone; 4′-(Methylsulfonyl)acetophenone; 4-(甲磺酰)苯乙酮; 4′-(甲磺酰)苯乙酮

Database IDs

• CAS Number: 10297-73-1
• EC Number: 233-672-0
• MDL Number: MFCD00025072
• PubChem SID: 24874680; 160973375
• PubChem CID: 82529

CALCULATED PROPERTIES

• Acid pKa: 15.632658
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.37120187
• LogD (pH = 7.4): 0.37120187
• Log P: 0.37120187
• Molar Refractivity: 50.4644 cm^3
• Polarizability: 20.061296 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129 °C(lit.); 128-129°C; 130 - 132 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 97%
• Linear Formula: CH3SO2C6H4COCH3

DETAILS

Sigma Aldrich - 549304

Packaging
5, 25 g in glass bottle