methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate

• ChemBase ID: 95917
• Molecular Formular: C16H13F3O2S
• Molecular Mass: 326.3334296
• Monoisotopic Mass: 326.05883532
• SMILES: O=C(c1cccc(c1)CSc1cccc(c1)C(F)(F)F)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3O2S/c1-21-15(20)12-5-2-4-11(8-12)10-22-14-7-3-6-13(9-14)16(17,18)19/h2-9H,10H2,1H3
• InChIKey: XBTPPDFBUNUWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate
• IUPAC Traditional name: methyl 3-({[3-(trifluoromethyl)phenyl]sulfanyl}methyl)benzoate
• Synonyms: methyl 3-({[3-(trifluoromethyl)phenyl]thio}methyl)benzoate

Database IDs

• MDL Number: MFCD00099983
• PubChem SID: 162082566
• PubChem CID: 2780639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1034837
• LogD (pH = 7.4): 5.1034837
• Log P: 5.1034837
• Molar Refractivity: 81.4777 cm^3
• Polarizability: 30.257494 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false