1-(4-chlorobenzenesulfonyl)propan-2-one

• ChemBase ID: 73977
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: Clc1ccc(cc1)S(=O)(=O)CC(=O)C
• Canonical SMILES: CC(=O)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO3S/c1-7(11)6-14(12,13)9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
• InChIKey: BRDBHPZILGTBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)propan-2-one
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)propan-2-one
• Synonyms: 1-[(4-chlorophenyl)sulfonyl]acetone; 4-Chlorobenzenesulphonyl acetone 98%; (4-Chlorobenzenesulfonyl)acetone; 1-(4-Chlorophenylsulfonyl)-2-propanone; (4-Chlorophenylsulfonyl)acetone; (4-氯苯磺酰)丙酮

Database IDs

• CAS Number: 5000-48-6
• MDL Number: MFCD00018663
• Beilstein Number: 2051464
• PubChem SID: 162038896
• PubChem CID: 521269

CALCULATED PROPERTIES

• Acid pKa: 10.414158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6817702
• LogD (pH = 7.4): 1.681356
• Log P: 1.6817756
• Molar Refractivity: 54.2531 cm^3
• Polarizability: 22.010471 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 78-82°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%