1-[3-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 254368
• Molecular Formular: C13H14F3NO5S
• Molecular Mass: 353.3141696
• Monoisotopic Mass: 353.05447821
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H14F3NO5S/c14-13(15,16)22-10-2-1-3-11(8-10)23(20,21)17-6-4-9(5-7-17)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
• InChIKey: KEUKFUPPTMOZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[3-(trifluoromethoxy)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09802154
• PubChem SID: 164310278
• PubChem CID: 25497532

CALCULATED PROPERTIES

• Acid pKa: 3.248846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29956645
• LogD (pH = 7.4): -0.90559226
• Log P: 2.530851
• Molar Refractivity: 69.4615 cm^3
• Polarizability: 28.618502 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%