2-[(2,2,2-trifluoroethyl)sulfanyl]acetic acid

• ChemBase ID: 244599
• Molecular Formular: C4H5F3O2S
• Molecular Mass: 174.1415096
• Monoisotopic Mass: 173.99623506
• SMILES: C(F)(F)(F)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCC(F)(F)F
• InChI: InChI=1S/C4H5F3O2S/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: POXITAGQJNFHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,2,2-trifluoroethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,2,2-trifluoroethyl)sulfanyl]acetic acid
• Synonyms: 2-[(2,2,2-trifluoroethyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD09737593
• PubChem SID: 164300509
• PubChem CID: 16790808

CALCULATED PROPERTIES

• Acid pKa: 3.4394867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98248714
• LogD (pH = 7.4): -2.3253095
• Log P: 1.0672816
• Molar Refractivity: 30.474 cm^3
• Polarizability: 11.495451 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.999

Product Information

• Purity: 95%