1-(benzenesulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 113183
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)11-8-4-5-9-13(11)18(16,17)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
• InChIKey: LPHNSRGOBYCMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(Phenylsulfonyl)piperidine-2-carboxylic acid; 1-Benzenesulfonyl-piperidine-2-carboxylic acid; (S)-1-(Phenylsulfonyl)piperidine-2-carboxylic acid; (S)-1-(Phenylsulfonyl)pipecolinic acid; (S)-1-(苯磺酰基)哌啶羧酸

Database IDs

• CAS Number: 223562-03-6
• MDL Number: MFCD02655853
• PubChem SID: 162097978
• PubChem CID: 2769957

CALCULATED PROPERTIES

• Acid pKa: 3.180189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72894603
• LogD (pH = 7.4): -1.8819284
• Log P: 1.5669345
• Molar Refractivity: 65.9812 cm^3
• Polarizability: 26.499847 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.252
• Hydrophobicity(logP): 2.182

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%