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

• ChemBase ID: 95045
• Molecular Formular: C8H6ClF3O2S
• Molecular Mass: 258.6452496
• Monoisotopic Mass: 257.97291277
• SMILES: FC(c1c(ccc(c1)S(=O)(=O)C)Cl)(F)F
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)S(=O)(=O)C
• InChI: InChI=1S/C8H6ClF3O2S/c1-15(13,14)5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: XQNSSMFXDYJAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methanesulfonyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-methanesulfonyl-2-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-4-(methylsulphonyl)-2-(trifluoromethyl)benzene; 2-Chloro-5-(methylsulphonyl)benzotrifluoride 98%

Database IDs

• CAS Number: 4163-81-9
• MDL Number: MFCD04972731
• PubChem SID: 162081696
• PubChem CID: 40427105

CALCULATED PROPERTIES

• Acid pKa: 19.688793
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2954476
• LogD (pH = 7.4): 2.2954476
• Log P: 2.2954476
• Molar Refractivity: 50.8401 cm^3
• Polarizability: 19.633574 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant