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

• ChemBase ID: 113273
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C13H17NO5S/c1-19-11-4-6-12(7-5-11)20(17,18)14-8-2-3-10(9-14)13(15)16/h4-7,10H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: UFFAQFGECWPIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxybenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-((4-methoxyphenyl)sulfonyl)piperidine-3-carboxylic acid; 1-[(4-Methoxyphenyl)sulfonyl]piperidine-3-carboxylic acid; 1-(4-Methoxy-benzenesulfonyl)-piperidine-3-carboxylic acid

Database IDs

• CAS Number: 377770-58-6
• MDL Number: MFCD01925608
• PubChem SID: 162097808
• PubChem CID: 2770163

CALCULATED PROPERTIES

• Acid pKa: 3.3264055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0597924
• LogD (pH = 7.4): -2.3223972
• Log P: 1.0979756
• Molar Refractivity: 72.7004 cm^3
• Polarizability: 29.049751 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.59
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%; 95+%