1-(naphthalene-2-sulfonyl)piperidine-2-carboxylic acid

• ChemBase ID: 113192
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H17NO4S/c18-16(19)15-7-3-4-10-17(15)22(20,21)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10H2,(H,18,19)
• InChIKey: CVUMUGYSSLNOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-sulfonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(naphthalene-2-sulfonyl)piperidine-2-carboxylic acid
• Synonyms: 1-(2-Naphthylsulfonyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00723919
• PubChem SID: 162097799
• PubChem CID: 2769968

CALCULATED PROPERTIES

• Acid pKa: 3.4347305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5020842
• LogD (pH = 7.4): -0.8374605
• Log P: 2.5564113
• Molar Refractivity: 82.4314 cm^3
• Polarizability: 33.9362 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.511

Product Information

• Purity: 95%; 95+%