4-methylbenzene-1-sulfonic acid; 4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 122841
• Molecular Formular: C19H23NO5S
• Molecular Mass: 377.45462
• Monoisotopic Mass: 377.12969384
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.C1(C(=O)O)(c2ccccc2)CCNCC1
• Canonical SMILES: OC(=O)C1(CCNCC1)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H15NO2.C7H8O3S/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,13H,6-9H2,(H,14,15);2-5H,1H3,(H,8,9,10)
• InChIKey: NQLZTDKDXBKUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; 4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: isonipecotic acid, 4-phenyl-; toluenesulfonic acid
• Synonyms: 4-phenylpiperidine-4-carboxylic acid compound with 4-methylbenzenesulfonic acid (1:1)

Database IDs

• PubChem SID: 162217194
• PubChem CID: 2723657

CALCULATED PROPERTIES

• Acid pKa: 4.1625156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91742384
• LogD (pH = 7.4): -0.9022462
• Log P: -0.90209675
• Molar Refractivity: 57.6713 cm^3
• Polarizability: 22.680332 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Tosylate