3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-2-one

• ChemBase ID: 78527
• Molecular Formular: C13H18O3S
• Molecular Mass: 254.34522
• Monoisotopic Mass: 254.09766544
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CC(=O)C(C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C13H18O3S/c1-10-5-7-11(8-6-10)17(15,16)9-12(14)13(2,3)4/h5-8H,9H2,1-4H3
• InChIKey: HQISUXUFXCVRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(4-methylbenzenesulfonyl)butan-2-one
• Synonyms: 1-(4-Toluenesulphonyl)-3,3-dimethylbutan-2-one 98%

Database IDs

• MDL Number: MFCD00026314
• PubChem SID: 162043292
• PubChem CID: 264831

CALCULATED PROPERTIES

• Acid pKa: 7.7533374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3882751
• LogD (pH = 7.4): 3.2316058
• Log P: 3.3906887
• Molar Refractivity: 68.1919 cm^3
• Polarizability: 27.352247 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant