2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 230100
• Molecular Formular: C10H16N2O3S2
• Molecular Mass: 276.37564
• Monoisotopic Mass: 276.06023438
• SMILES: S(=O)(=O)(N1CCN(CC1)CCO)c1sccc1
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C10H16N2O3S2/c13-8-7-11-3-5-12(6-4-11)17(14,15)10-2-1-9-16-10/h1-2,9,13H,3-8H2
• InChIKey: RASALZQUWSDFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(thiophene-2-sulfonyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(Thiophene-2-sulfonyl)-piperazin-1-yl]-ethanol

Database IDs

• MDL Number: MFCD02720751
• PubChem SID: 164286010
• PubChem CID: 2380543

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14361581
• LogD (pH = 7.4): 0.12530872
• Log P: 0.1300842
• Molar Refractivity: 66.6174 cm^3
• Polarizability: 26.841991 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%