2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetic acid

• ChemBase ID: 244053
• Molecular Formular: C4H4ClF3O2S
• Molecular Mass: 208.5865696
• Monoisotopic Mass: 207.95726271
• SMILES: C(C(SCC(=O)O)Cl)(F)(F)F
• Canonical SMILES: ClC(C(F)(F)F)SCC(=O)O
• InChI: InChI=1S/C4H4ClF3O2S/c5-3(4(6,7)8)11-1-2(9)10/h3H,1H2,(H,9,10)
• InChIKey: IHNWYUJOAFAWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-chloro-2,2,2-trifluoroethyl)sulfanyl]acetic acid
• Synonyms: [(1-chloro-2,2,2-trifluoroethyl)thio]acetic acid

Database IDs

• MDL Number: MFCD06660746
• PubChem SID: 164299963
• PubChem CID: 4961752

CALCULATED PROPERTIES

• Acid pKa: 3.1522775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3743365
• LogD (pH = 7.4): -1.5058119
• Log P: 1.9476542
• Molar Refractivity: 34.8959 cm^3
• Polarizability: 13.488602 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%