2-[2-(trifluoromethyl)-1,3-dithiolan-2-yl]acetic acid

• ChemBase ID: 242990
• Molecular Formular: C6H7F3O2S2
• Molecular Mass: 232.2437896
• Monoisotopic Mass: 231.98395612
• SMILES: C1(C(F)(F)F)(CC(=O)O)SCCS1
• Canonical SMILES: OC(=O)CC1(SCCS1)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2S2/c7-6(8,9)5(3-4(10)11)12-1-2-13-5/h1-3H2,(H,10,11)
• InChIKey: WYDRKVBAOAEVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)-1,3-dithiolan-2-yl]acetic acid
• IUPAC Traditional name: [2-(trifluoromethyl)-1,3-dithiolan-2-yl]acetic acid
• Synonyms: 2-[2-(trifluoromethyl)-1,3-dithiolan-2-yl]acetic acid

Database IDs

• MDL Number: MFCD22578566
• PubChem SID: 164298900
• PubChem CID: 71757137

CALCULATED PROPERTIES

• Acid pKa: 3.8837428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57097906
• LogD (pH = 7.4): -1.0295666
• Log P: 2.1923478
• Molar Refractivity: 45.6263 cm^3
• Polarizability: 17.356247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.549

Product Information

• Purity: 95%