1-(benzenesulfonyl)propan-2-one

• ChemBase ID: 8303
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1cccc(c1)S(=O)(=O)CC(=O)C
• Canonical SMILES: CC(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H10O3S/c1-8(10)7-13(11,12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: YBLGSNMIIPIRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)propan-2-one
• IUPAC Traditional name: 1-(benzenesulfonyl)propan-2-one
• Synonyms: 1-(benzenesulfonyl)propan-2-one; Benzenesulfonylacetone; 1-Phenylsulfonyl-2-propanone; Phenylsulfonylacetone; Benzenesulphonyl acetone 98%; Benzenesulphonylacetone; Phenylsulfonylacetone; 1-(phenylsulfonyl)propan-2-one; (苯磺酰)丙酮; 苯磺酰丙酮

Database IDs

• CAS Number: 5000-44-2
• MDL Number: MFCD00047794
• Beilstein Number: 640928
• PubChem SID: 160971610; 24878378
• PubChem CID: 735827

CALCULATED PROPERTIES

• Acid pKa: 10.627458
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0777276
• LogD (pH = 7.4): 1.077474
• Log P: 1.0777309
• Molar Refractivity: 49.4483 cm^3
• Polarizability: 20.081493 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 54-57°C; 54-58°C; 55-59 °C(lit.)
• Hydrophobicity(logP): 0.353

Safety Information

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

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5SO2CH2COCH3

DETAILS

Sigma Aldrich - 539082

Packaging
1 g in glass bottle