4-(3,4-dichlorobenzenesulfonyl)butan-2-one

• ChemBase ID: 311888
• Molecular Formular: C10H10Cl2O3S
• Molecular Mass: 281.1556
• Monoisotopic Mass: 279.97277054
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CCC(=O)C
• Canonical SMILES: CC(=O)CCS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H10Cl2O3S/c1-7(13)4-5-16(14,15)8-2-3-9(11)10(12)6-8/h2-3,6H,4-5H2,1H3
• InChIKey: YEEDEKLRGULQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorobenzenesulfonyl)butan-2-one
• IUPAC Traditional name: 4-(3,4-dichlorobenzenesulfonyl)butan-2-one
• Synonyms: 4-[(3,4-dichlorophenyl)sulfonyl]butan-2-one

Database IDs

• CAS Number: 336195-38-1
• MDL Number: MFCD00635452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2184546
• LogD (pH = 7.4): 2.2184546
• Log P: 2.2184546
• Molar Refractivity: 63.9233 cm^3
• Polarizability: 25.80804 Å^3
• Polar Surface Area: 51.21 Å^2