1-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 242195
• Molecular Formular: C16H21NO4S
• Molecular Mass: 323.40724
• Monoisotopic Mass: 323.11912916
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc2c(cc1)CCCC2
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)
• InChIKey: ITCFXJKCRFRSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06371357
• PubChem SID: 164298105
• PubChem CID: 2456574

CALCULATED PROPERTIES

• Acid pKa: 3.519791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57935375
• LogD (pH = 7.4): -0.8173865
• Log P: 2.5519936
• Molar Refractivity: 83.8734 cm^3
• Polarizability: 32.958103 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%