4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 97496
• Molecular Formular: C11H11F3O2S
• Molecular Mass: 264.2640496
• Monoisotopic Mass: 264.04318525
• SMILES: SC(c1ccccc1)CC(C(=O)O)C(F)(F)F
• Canonical SMILES: SC(c1ccccc1)CC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H11F3O2S/c12-11(13,14)8(10(15)16)6-9(17)7-4-2-1-3-5-7/h1-5,8-9,17H,6H2,(H,15,16)
• InChIKey: MLQCOPQFYBPBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4-phenyl-4-sulfanyl-2-(trifluoromethyl)butanoic acid
• Synonyms: 4-Phenyl-4-thio-2-(trifluoromethyl)butanoic acid

Database IDs

• MDL Number: MFCD05854259
• PubChem SID: 162084103
• PubChem CID: 3499825

CALCULATED PROPERTIES

• Acid pKa: 4.209423
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0145354
• LogD (pH = 7.4): 0.2957426
• Log P: 3.324325
• Molar Refractivity: 59.6679 cm^3
• Polarizability: 22.471575 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant