1-(4-chloro-3-methanesulfonylphenyl)propan-2-one

• ChemBase ID: 65833
• Molecular Formular: C10H11ClO3S
• Molecular Mass: 246.71054
• Monoisotopic Mass: 246.01174289
• SMILES: c1c(c(cc(c1)CC(=O)C)S(=O)(=O)C)Cl
• Canonical SMILES: CC(=O)Cc1ccc(c(c1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C10H11ClO3S/c1-7(12)5-8-3-4-9(11)10(6-8)15(2,13)14/h3-4,6H,5H2,1-2H3
• InChIKey: TYCFMNLEFLOTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-methanesulfonylphenyl)propan-2-one
• IUPAC Traditional name: 1-(4-chloro-3-methanesulfonylphenyl)propan-2-one
• Synonyms: 1-(4-Chloro-3-(methylsulfonyl)phenyl)propan-2-one

Database IDs

• CAS Number: 593960-75-9
• MDL Number: MFCD21648241
• PubChem SID: 162031572
• PubChem CID: 57831108

CALCULATED PROPERTIES

• Acid pKa: 14.106406
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3849728
• LogD (pH = 7.4): 1.3849728
• Log P: 1.3849728
• Molar Refractivity: 59.7251 cm^3
• Polarizability: 23.853687 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%