2-[4-(2,2,2-trifluoroethanesulfonyl)phenyl]acetic acid

• ChemBase ID: 277165
• Molecular Formular: C10H9F3O4S
• Molecular Mass: 282.2362696
• Monoisotopic Mass: 282.01736443
• SMILES: S(=O)(=O)(CC(F)(F)F)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C10H9F3O4S/c11-10(12,13)6-18(16,17)8-3-1-7(2-4-8)5-9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: XSPPNZHMHCELLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2,2-trifluoroethanesulfonyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2,2,2-trifluoroethanesulfonyl)phenyl]acetic acid
• Synonyms: 2-{4-[(2,2,2-trifluoroethane)sulfonyl]phenyl}acetic acid

Database IDs

• MDL Number: MFCD12069616
• PubChem SID: 164333075
• PubChem CID: 43440373

CALCULATED PROPERTIES

• Acid pKa: 3.4883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44433197
• LogD (pH = 7.4): -1.820259
• Log P: 1.5585881
• Molar Refractivity: 56.3227 cm^3
• Polarizability: 21.97877 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%