2-{[4-(trifluoromethyl)phenyl]sulfanyl}acetic acid

• ChemBase ID: 94844
• Molecular Formular: C9H7F3O2S
• Molecular Mass: 236.2108896
• Monoisotopic Mass: 236.01188512
• SMILES: FC(c1ccc(cc1)SCC(=O)O)(F)F
• Canonical SMILES: OC(=O)CSc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: MBVVWIKWEHKYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• Synonyms: {[4-(Trifluoromethyl)phenyl]sulphanyl}acetic acid; 4-[(Carboxymethyl)thio]benzotrifluoride; {[4-(Trifluoromethyl)phenyl]thio}acetic acid 97%

Database IDs

• CAS Number: 102582-93-4
• MDL Number: MFCD00135062
• PubChem SID: 162081498
• PubChem CID: 5339850

CALCULATED PROPERTIES

• Acid pKa: 3.636678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7859982
• LogD (pH = 7.4): -0.683925
• Log P: 2.6459608
• Molar Refractivity: 51.0228 cm^3
• Polarizability: 18.852509 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant