1-(2-chlorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 232727
• Molecular Formular: C12H14ClNO4S
• Molecular Mass: 303.76186
• Monoisotopic Mass: 303.03320661
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO4S/c13-10-3-1-2-4-11(10)19(17,18)14-7-5-9(6-8-14)12(15)16/h1-4,9H,5-8H2,(H,15,16)
• InChIKey: QKQWLMWHAFCAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06255161
• PubChem SID: 164288637
• PubChem CID: 2082082

CALCULATED PROPERTIES

• Acid pKa: 3.461265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3250973
• LogD (pH = 7.4): -1.6828119
• Log P: 1.703784
• Molar Refractivity: 71.196 cm^3
• Polarizability: 28.463703 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%