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

• ChemBase ID: 30338
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)
• InChIKey: IZPMTGWZPCZFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(Toluene-4-sulfonyl)-piperidine-3-carboxylic acid

Database IDs

• CAS Number: 5134-62-3
• MDL Number: MFCD00724055
• PubChem SID: 160993645
• PubChem CID: 2769960

CALCULATED PROPERTIES

• Acid pKa: 3.5526304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17195456
• LogD (pH = 7.4): -1.5899214
• Log P: 1.7690682
• Molar Refractivity: 71.2784 cm^3
• Polarizability: 28.255503 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.239

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%