4-methyl-3-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 228536
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N1CCCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C13H17NO4S/c1-10-5-6-11(13(15)16)9-12(10)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: CYDFTQZJAGEURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 4-Methyl-3-(piperidine-1-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD00625729
• PubChem SID: 164284446
• PubChem CID: 2057275

CALCULATED PROPERTIES

• Acid pKa: 3.9745731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5140906
• LogD (pH = 7.4): -1.125473
• Log P: 2.0479991
• Molar Refractivity: 72.4487 cm^3
• Polarizability: 28.228836 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%