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

• ChemBase ID: 22130
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(ccc(cc1)C(=O)C)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C10H12O3S/c1-3-14(12,13)10-6-4-9(5-7-10)8(2)11/h4-7H,3H2,1-2H3
• InChIKey: KICSQJXULGTAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)phenyl]ethanone
• Synonyms: 1-[4-(Ethylsulphonyl)phenyl]ethan-1-one; 4'-(Ethylsulphonyl)acetophenone; 4-Ethylsulfonylacetophenone; 1-[4-(ethanesulfonyl)phenyl]ethan-1-one

Database IDs

• CAS Number: 99186-50-2
• MDL Number: MFCD02261886
• PubChem SID: 160985437
• PubChem CID: 14507740

CALCULATED PROPERTIES

• Acid pKa: 15.630019
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8801991
• LogD (pH = 7.4): 0.8801991
• Log P: 0.8801991
• Molar Refractivity: 55.13 cm^3
• Polarizability: 21.895536 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C
• Hydrophobicity(logP): 0.887

Safety Information

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

Product Information

• Purity: 95%