1-(2-chlorobenzenesulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 232751
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-10-5-1-2-6-11(10)19(17,18)14-7-3-4-9(8-14)12(15)16/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)
• InChIKey: ZIIVHPIAJQYXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06255163
• PubChem SID: 164288661
• PubChem CID: 4991639

CALCULATED PROPERTIES

• Acid pKa: 3.4985192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13340676
• LogD (pH = 7.4): -1.5161356
• Log P: 1.8596915
• Molar Refractivity: 71.042 cm^3
• Polarizability: 28.4637 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%