1-(naphthalene-2-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 113193
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19)
• InChIKey: MDJITYWHEVEXJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(naphthalene-2-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Naphthylsulfonyl)piperidine-4-carboxylic acid; 1-(Naphthalene-2-sulfonyl)-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00728271
• PubChem SID: 162098707
• PubChem CID: 811844

CALCULATED PROPERTIES

• Acid pKa: 3.7260072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3155364
• LogD (pH = 7.4): -1.2055917
• Log P: 2.0892162
• Molar Refractivity: 82.8414 cm^3
• Polarizability: 33.936275 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Partition Coefficient: 1.893
• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%; 95+%