2-(4-trifluoromethanesulfonylphenyl)acetic acid

• ChemBase ID: 29766
• Molecular Formular: C9H7F3O4S
• Molecular Mass: 268.2096896
• Monoisotopic Mass: 268.00171436
• SMILES: C(=O)(Cc1ccc(cc1)S(=O)(=O)C(F)(F)F)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c10-9(11,12)17(15,16)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: FIEUCHICQSJBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-trifluoromethanesulfonylphenyl)acetic acid
• IUPAC Traditional name: (4-trifluoromethanesulfonylphenyl)acetic acid
• Synonyms: 4-(Trifluoromethylsulfony)phenylacetic acid

Database IDs

• CAS Number: 1099597-82-6
• MDL Number: MFCD04973012
• PubChem SID: 160993073
• PubChem CID: 40427164

CALCULATED PROPERTIES

• Acid pKa: 3.2647798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34348837
• LogD (pH = 7.4): -0.87361217
• Log P: 2.5597134
• Molar Refractivity: 51.1992 cm^3
• Polarizability: 20.199854 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%