1-[2-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 232651
• Molecular Formular: C13H14F3NO4S
• Molecular Mass: 337.3147696
• Monoisotopic Mass: 337.05956359
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F3NO4S/c14-13(15,16)10-3-1-2-4-11(10)22(20,21)17-7-5-9(6-8-17)12(18)19/h1-4,9H,5-8H2,(H,18,19)
• InChIKey: XBGCXGKFCAVNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[2-(trifluoromethyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04619483
• PubChem SID: 164288561
• PubChem CID: 2487327

CALCULATED PROPERTIES

• Acid pKa: 3.703583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18224248
• LogD (pH = 7.4): -1.3264385
• Log P: 1.9775878
• Molar Refractivity: 72.3649 cm^3
• Polarizability: 27.83052 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%