1-(2,5-dichlorobenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 236174
• Molecular Formular: C12H13Cl2NO4S
• Molecular Mass: 338.20692
• Monoisotopic Mass: 336.99423426
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H13Cl2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
• InChIKey: NHAWGNSCMJUWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorobenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dichlorobenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2,5-dichlorophenyl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03719654
• PubChem SID: 164292084
• PubChem CID: 888437

CALCULATED PROPERTIES

• Acid pKa: 3.3620167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1839794
• LogD (pH = 7.4): -1.1043783
• Log P: 2.3078287
• Molar Refractivity: 76.0008 cm^3
• Polarizability: 30.417341 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%