2-({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 123628
• Molecular Formular: C10H9F3O3S
• Molecular Mass: 266.2368696
• Monoisotopic Mass: 266.02244981
• SMILES: C(Oc1cc(CSCC(=O)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)CSCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3S/c11-10(12,13)16-8-3-1-2-7(4-8)5-17-6-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: UKCGLSVQHFVXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[3-(trifluoromethoxy)phenyl]methyl}sulfanyl)acetic acid
• Synonyms: 2-((3-(trifluoromethoxy)benzyl)thio)acetic acid

Database IDs

• PubChem SID: 162217981
• PubChem CID: 45494780

CALCULATED PROPERTIES

• Molar Refractivity: 52.856 cm^3
• Polarizability: 21.450178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.761828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7029654
• LogD (pH = 7.4): 0.1625382
• Log P: 3.4420357