1-(5,6,7,8-tetrahydronaphthalene-2-sulfonyl)piperazine

• ChemBase ID: 239145
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(cc1)CCCC2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCCC2)N1CCNCC1
• InChI: InChI=1S/C14H20N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h5-6,11,15H,1-4,7-10H2
• InChIKey: KPTUZGXRJRMKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362461
• PubChem SID: 164295055
• PubChem CID: 2546175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28130987
• LogD (pH = 7.4): 1.7443638
• Log P: 1.9429545
• Molar Refractivity: 76.2469 cm^3
• Polarizability: 30.246769 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.841

Product Information

• Purity: 95%