4-[3,5-bis(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride

• ChemBase ID: 93978
• Molecular Formular: C14H7ClF6O2S
• Molecular Mass: 388.7125992
• Monoisotopic Mass: 387.97594746
• SMILES: S(=O)(=O)(c1ccc(cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cc(cc(c1)c1ccc(cc1)S(=O)(=O)Cl)C(F)(F)F)(F)F
• InChI: InChI=1S/C14H7ClF6O2S/c15-24(22,23)12-3-1-8(2-4-12)9-5-10(13(16,17)18)7-11(6-9)14(19,20)21/h1-7H
• InChIKey: ASKQXUWYESLZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)phenyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonyl chloride
• Synonyms: 3',5'-Bis(trifluoromethyl)-[1,1'-biphenyl]-4-sulphonyl chloride; 4-[3,5-Bis(trifluoromethyl)phenyl]benzenesulphonyl chloride

Database IDs

• MDL Number: MFCD01631924
• PubChem SID: 162080633
• PubChem CID: 2782756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.322471
• LogD (pH = 7.4): 5.322471
• Log P: 5.322471
• Molar Refractivity: 77.3358 cm^3
• Polarizability: 29.806973 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon