1-phenylmethanesulfonylpiperidine-4-carboxylic acid

• ChemBase ID: 257537
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)12-6-8-14(9-7-12)19(17,18)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: FGFWJLWMBIOVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylmethanesulfonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-phenylmethanesulfonylpiperidine-4-carboxylic acid
• Synonyms: 1-(benzylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09049310
• PubChem SID: 164313447
• PubChem CID: 16776857

CALCULATED PROPERTIES

• Acid pKa: 3.8586593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7836891
• LogD (pH = 7.4): -2.372583
• Log P: 0.8618756
• Molar Refractivity: 70.9786 cm^3
• Polarizability: 28.362772 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%