1-phenylmethanesulfonylpiperidine-3-carboxylic acid

• ChemBase ID: 271774
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
• InChIKey: MOYULDUQFKHJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylmethanesulfonylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-phenylmethanesulfonylpiperidine-3-carboxylic acid
• Synonyms: 1-(phenylmethane)sulfonylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09045709
• PubChem SID: 164327684
• PubChem CID: 16773365

CALCULATED PROPERTIES

• Acid pKa: 3.963236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52702564
• LogD (pH = 7.4): -2.1619925
• Log P: 1.017783
• Molar Refractivity: 70.8246 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: 128 - 130°C
• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%