1-(naphthalene-2-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 232758
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)
• InChIKey: KTQWWYGLWQVHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalene-2-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(naphthalene-2-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-naphthylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD02655857
• PubChem SID: 164288668
• PubChem CID: 3153634

CALCULATED PROPERTIES

• Acid pKa: 3.7554748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49991518
• LogD (pH = 7.4): -1.037142
• Log P: 2.2451236
• Molar Refractivity: 82.6874 cm^3
• Polarizability: 33.93627 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.914

Product Information

• Purity: 95%