2-trifluoromethanesulfinylpyridine-3-carboxylic acid

• ChemBase ID: 264564
• Molecular Formular: C7H4F3NO3S
• Molecular Mass: 239.1717696
• Monoisotopic Mass: 238.98639865
• SMILES: S(=O)(c1c(C(=O)O)cccn1)C(F)(F)F
• Canonical SMILES: O=S(C(F)(F)F)c1ncccc1C(=O)O
• InChI: InChI=1S/C7H4F3NO3S/c8-7(9,10)15(14)5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)
• InChIKey: UVOSJCQGLKQQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfinylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-trifluoromethanesulfinylpyridine-3-carboxylic acid
• Synonyms: 2-(trifluoromethane)sulfinylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14705601
• PubChem SID: 164320474
• PubChem CID: 47002230

CALCULATED PROPERTIES

• Acid pKa: 3.594554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051230732
• LogD (pH = 7.4): -1.495514
• Log P: 1.8494391
• Molar Refractivity: 45.828 cm^3
• Polarizability: 16.989933 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%