2-trifluoromethanesulfonylbenzoic acid

• ChemBase ID: 256931
• Molecular Formular: C8H5F3O4S
• Molecular Mass: 254.1831096
• Monoisotopic Mass: 253.9860643
• SMILES: S(=O)(=O)(C(F)(F)F)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O4S/c9-8(10,11)16(14,15)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
• InChIKey: ABBAPQUJOVTVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfonylbenzoic acid
• IUPAC Traditional name: 2-trifluoromethanesulfonylbenzoic acid
• Synonyms: 2-[(trifluoromethyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD11099525
• PubChem SID: 164312841
• PubChem CID: 12705765

CALCULATED PROPERTIES

• Acid pKa: 2.09556
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58206326
• LogD (pH = 7.4): -0.94269097
• Log P: 2.579548
• Molar Refractivity: 47.1478 cm^3
• Polarizability: 18.411707 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.742

Product Information

• Purity: 95%