(3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone

• ChemBase ID: 94894
• Molecular Formular: C16H8ClF3O2S
• Molecular Mass: 356.7467296
• Monoisotopic Mass: 355.98856284
• SMILES: s1c2c(cccc2)c(c1C(=O)c1ccc(cc1)OC(F)(F)F)Cl
• Canonical SMILES: O=C(c1sc2c(c1Cl)cccc2)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H8ClF3O2S/c17-13-11-3-1-2-4-12(11)23-15(13)14(21)9-5-7-10(8-6-9)22-16(18,19)20/h1-8H
• InChIKey: FXMWBLIZUOCAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone
• IUPAC Traditional name: (3-chloro-1-benzothiophen-2-yl)[4-(trifluoromethoxy)phenyl]methanone
• Synonyms: (3-Chlorobenzo[b]thiophen-2-yl)[4-(trifluoromethoxy)phenyl)]methanone 98%

Database IDs

• MDL Number: MFCD04972701
• PubChem SID: 162081548
• PubChem CID: 40427092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.476219
• LogD (pH = 7.4): 6.476219
• Log P: 6.476219
• Molar Refractivity: 77.6328 cm^3
• Polarizability: 31.841648 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant