1-(benzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 41126
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)10-6-8-13(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,15)
• InChIKey: ROBBWMKVNMSDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-Benzenesulfonyl-piperidine-4-carboxylic acid; 1-(phenylsulfonyl)piperidine-4-carboxylic acid; 1-(Phenylsulfonyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 122891-92-3
• MDL Number: MFCD00723116
• PubChem SID: 162045889
• PubChem CID: 737718

CALCULATED PROPERTIES

• Acid pKa: 3.561485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8327522
• LogD (pH = 7.4): -2.256356
• Log P: 1.0997393
• Molar Refractivity: 66.3912 cm^3
• Polarizability: 26.499949 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 157 - 159 °C; 157-159.5°C
• Partition Coefficient: 0.634
• Hydrophobicity(logP): 1.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%