1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 232707
• Molecular Formular: C13H13ClF3NO4S
• Molecular Mass: 371.7598296
• Monoisotopic Mass: 371.02059124
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3NO4S/c14-10-2-1-9(13(15,16)17)7-11(10)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
• InChIKey: AMHMAMYBIAAUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04619536
• PubChem SID: 164288617
• PubChem CID: 2487639

CALCULATED PROPERTIES

• Acid pKa: 3.2775555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37749943
• LogD (pH = 7.4): -0.8491259
• Log P: 2.5816326
• Molar Refractivity: 77.1697 cm^3
• Polarizability: 29.847017 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.309

Product Information

• Purity: 95%