1-(benzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 113182
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H15NO4S/c14-12(15)10-5-4-8-13(9-10)18(16,17)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,15)
• InChIKey: JKVDTLWEIJKWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(Phenylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 321970-54-1
• MDL Number: MFCD00722037
• PubChem SID: 162097627
• PubChem CID: 2769956

CALCULATED PROPERTIES

• Acid pKa: 3.6053658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6345347
• LogD (pH = 7.4): -2.0855129
• Log P: 1.2556468
• Molar Refractivity: 66.2372 cm^3
• Polarizability: 26.499943 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Partition Coefficient: 0.634
• Hydrophobicity(logP): 1.74

Product Information

• Purity: 95%; 95+%