1-(2-chloroethanesulfonyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 94440
• Molecular Formular: C9H8ClF3O2S
• Molecular Mass: 272.6718296
• Monoisotopic Mass: 271.98856284
• SMILES: S(=O)(=O)(c1cc(ccc1)C(F)(F)F)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3O2S/c10-4-5-16(14,15)8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
• InChIKey: YUZZZNBYRRMSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethanesulfonyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(2-chloroethanesulfonyl)-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloroethyl 3-[(trifluoromethyl)phenyl] sulphone 97%

Database IDs

• CAS Number: 175203-09-5
• MDL Number: MFCD00068016
• PubChem SID: 162081094
• PubChem CID: 2736506

CALCULATED PROPERTIES

• Acid pKa: 18.89247
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.508082
• LogD (pH = 7.4): 2.508082
• Log P: 2.508082
• Molar Refractivity: 54.882 cm^3
• Polarizability: 21.357424 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55°C

Safety Information

• Storage Warning: Irritant