2-methyl-5-(piperidine-1-sulfonyl)benzoic acid

• ChemBase ID: 233348
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)N1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: VWAYHOTULMZDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(piperidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-methyl-5-(piperidine-1-sulfonyl)benzoic acid
• Synonyms: 2-methyl-5-(piperidin-1-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD01417119
• PubChem SID: 164289258
• PubChem CID: 871222

CALCULATED PROPERTIES

• Acid pKa: 3.6255794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17732337
• LogD (pH = 7.4): -1.2859422
• Log P: 2.0479991
• Molar Refractivity: 72.4487 cm^3
• Polarizability: 28.228418 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%