1-(phenylethynesulfonyl)piperazine

• ChemBase ID: 235857
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: S(=O)(=O)(C#Cc1ccccc1)N1CCNCC1
• Canonical SMILES: O=S(=O)(N1CCNCC1)C#Cc1ccccc1
• InChI: InChI=1S/C12H14N2O2S/c15-17(16,14-9-7-13-8-10-14)11-6-12-4-2-1-3-5-12/h1-5,13H,7-10H2
• InChIKey: AZCXAHAYRYJSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylethynesulfonyl)piperazine
• IUPAC Traditional name: 1-(phenylethynesulfonyl)piperazine
• Synonyms: 1-[(phenylethyne)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD21876250
• PubChem SID: 164291767
• PubChem CID: 71695542

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6389469
• LogD (pH = 7.4): 0.82930756
• Log P: 1.0273
• Molar Refractivity: 62.7377 cm^3
• Polarizability: 26.3804 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%