3-({[4-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 123626
• Molecular Formular: C11H11F3O3S
• Molecular Mass: 280.2634496
• Monoisotopic Mass: 280.03809987
• SMILES: C(Oc1ccc(cc1)CSCCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)CCSCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H11F3O3S/c12-11(13,14)17-9-3-1-8(2-4-9)7-18-6-5-10(15)16/h1-4H,5-7H2,(H,15,16)
• InChIKey: ACLXIZWTJNBYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[4-(trifluoromethoxy)phenyl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-((4-(trifluoromethoxy)benzyl)thio)propanoic acid

Database IDs

• PubChem SID: 162217979
• PubChem CID: 24695556

CALCULATED PROPERTIES

• Acid pKa: 4.0680447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4423316
• LogD (pH = 7.4): 0.76785356
• Log P: 3.8866043
• Molar Refractivity: 57.457 cm^3
• Polarizability: 23.241886 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true