4-(2,5-dichlorobenzenesulfonyl)butan-2-one

• ChemBase ID: 310679
• Molecular Formular: C10H10Cl2O3S
• Molecular Mass: 281.1556
• Monoisotopic Mass: 279.97277054
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)CCC(=O)C
• Canonical SMILES: CC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H10Cl2O3S/c1-7(13)4-5-16(14,15)10-6-8(11)2-3-9(10)12/h2-3,6H,4-5H2,1H3
• InChIKey: IOYLHQZBZGMKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorobenzenesulfonyl)butan-2-one
• IUPAC Traditional name: 4-(2,5-dichlorobenzenesulfonyl)butan-2-one
• Synonyms: 4-[(2,5-dichlorophenyl)sulfonyl]butan-2-one

Database IDs

• CAS Number: 336195-37-0
• MDL Number: MFCD00450449

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2184546
• Log P: 2.2184546
• Molar Refractivity: 63.9233 cm^3
• Polarizability: 25.79681 Å^3
• Polar Surface Area: 51.21 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2184546