1-(chloromethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene

• ChemBase ID: 93081
• Molecular Formular: C9H8ClF3O2S
• Molecular Mass: 272.6718296
• Monoisotopic Mass: 271.98856284
• SMILES: FC(c1c(ccc(c1)S(=O)(=O)C)CCl)(F)F
• Canonical SMILES: ClCc1ccc(cc1C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C9H8ClF3O2S/c1-16(14,15)7-3-2-6(5-10)8(4-7)9(11,12)13/h2-4H,5H2,1H3
• InChIKey: PLMQGTUDXNINPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(chloromethyl)-4-methanesulfonyl-2-(trifluoromethyl)benzene
• Synonyms: 2-(Chloromethyl)-5-(methylsulphonyl)benzotrifluoride; 4-(Methylsulphonyl)-2-(trifluoromethyl)benzyl chloride

Database IDs

• MDL Number: MFCD11046211
• PubChem SID: 162079777
• PubChem CID: 51342019

CALCULATED PROPERTIES

• Acid pKa: 19.685879
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.278645
• LogD (pH = 7.4): 2.278645
• Log P: 2.278645
• Molar Refractivity: 55.9022 cm^3
• Polarizability: 21.354223 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Corrosive