(4-chlorophenyl)(3-methanesulfonylphenyl)methanone

• ChemBase ID: 283377
• Molecular Formular: C14H11ClO3S
• Molecular Mass: 294.75334
• Monoisotopic Mass: 294.01174289
• SMILES: S(=O)(=O)(c1cc(C(=O)c2ccc(cc2)Cl)ccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C14H11ClO3S/c1-19(17,18)13-4-2-3-11(9-13)14(16)10-5-7-12(15)8-6-10/h2-9H,1H3
• InChIKey: GTOIHMUOXNWJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(3-methanesulfonylphenyl)methanone
• IUPAC Traditional name: (4-chlorophenyl)(3-methanesulfonylphenyl)methanone
• Synonyms: (4-chlorophenyl)(3-methanesulfonylphenyl)methanone

Database IDs

• MDL Number: MFCD12541688
• PubChem SID: 180668908
• PubChem CID: 43338275

CALCULATED PROPERTIES

• Acid pKa: 19.683205
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8769522
• LogD (pH = 7.4): 2.8769522
• Log P: 2.8769522
• Molar Refractivity: 75.4419 cm^3
• Polarizability: 29.836084 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%