2-[(heptafluoropropyl)sulfanyl]acetic acid

• ChemBase ID: 281728
• Molecular Formular: C5H3F7O2S
• Molecular Mass: 260.1299424
• Monoisotopic Mass: 259.97419788
• SMILES: C(C(SCC(=O)O)(F)F)(C(F)(F)F)(F)F
• Canonical SMILES: OC(=O)CSC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F7O2S/c6-3(7,4(8,9)10)5(11,12)15-1-2(13)14/h1H2,(H,13,14)
• InChIKey: QGUZLZPSVHUJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(heptafluoropropyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(heptafluoropropyl)sulfanyl]acetic acid
• Synonyms: 2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD03412244
• PubChem SID: 180667259
• PubChem CID: 3393542

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.4543478
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41345283
• LogD (pH = 7.4): -1.0038116
• Log P: 2.5093153
• Molar Refractivity: 36.0075 cm^3
• Polarizability: 13.494149 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.58

Product Information

• Purity: 95%