1-(4-chlorobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 122204
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)
• InChIKey: DZFXLKMJEOGJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-((4-chlorophenyl)sulfonyl)piperidine-3-carboxylic acid; 1-[(4-chlorophenyl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00718900
• PubChem SID: 162216557
• PubChem CID: 2769959

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4886296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14291182
• LogD (pH = 7.4): -1.5190585
• Log P: 1.8596915
• Molar Refractivity: 71.042 cm^3
• Polarizability: 28.442364 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%