2-trifluoromethanesulfonylpyridine-3-carboxylic acid

• ChemBase ID: 266341
• Molecular Formular: C7H4F3NO4S
• Molecular Mass: 255.1711696
• Monoisotopic Mass: 254.98131327
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccn1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)
• InChIKey: SMPLSZPZRCGNNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfonylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-trifluoromethanesulfonylpyridine-3-carboxylic acid
• Synonyms: 2-(trifluoromethane)sulfonylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD15209652
• PubChem SID: 164322251
• PubChem CID: 47002674

CALCULATED PROPERTIES

• Acid pKa: 3.4869285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.04790491
• LogD (pH = 7.4): -1.4229151
• Log P: 1.956333
• Molar Refractivity: 45.3044 cm^3
• Polarizability: 17.682194 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%