4-fluoro-1-methanesulfonyl-2-methylbenzene

• ChemBase ID: 12270
• Molecular Formular: C8H9FO2S
• Molecular Mass: 188.2192632
• Monoisotopic Mass: 188.03072875
• SMILES: c1(c(cc(cc1)F)C)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)C
• InChI: InChI=1S/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3
• InChIKey: XTECWKSRQPLXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-methanesulfonyl-2-methylbenzene
• IUPAC Traditional name: 4-fluoro-1-methanesulfonyl-2-methylbenzene
• Synonyms: 4-Fluoro-2-methyl-1-(methylsulfonyl)benzene; 4-Fluoro-2-methyl-1-(methylsulphonyl)benzene

Database IDs

• CAS Number: 828270-62-8
• MDL Number: MFCD04037935
• PubChem SID: 160975577
• PubChem CID: 2761065

CALCULATED PROPERTIES

• Acid pKa: 19.7221
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4696777
• LogD (pH = 7.4): 1.4696777
• Log P: 1.4696777
• Molar Refractivity: 45.3192 cm^3
• Polarizability: 17.796076 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false