1-[(5-bromothiophen-2-yl)sulfonyl]piperazine

• ChemBase ID: 26785
• Molecular Formular: C8H11BrN2O2S2
• Molecular Mass: 311.21914
• Monoisotopic Mass: 309.9445316
• SMILES: S(=O)(=O)(c1sc(cc1)Br)N1CCNCC1
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C8H11BrN2O2S2/c9-7-1-2-8(14-7)15(12,13)11-5-3-10-4-6-11/h1-2,10H,3-6H2
• InChIKey: HTOPNGXLBAAAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)sulfonyl]piperazine
• IUPAC Traditional name: 1-(5-bromothiophen-2-ylsulfonyl)piperazine
• Synonyms: 1-[(5-bromo-2-thienyl)sulfonyl]piperazine; 1-[(5-Bromothien-2-yl)sulfonyl]piperazine

Database IDs

• CAS Number: 725688-07-3
• MDL Number: MFCD05664870
• PubChem SID: 160990092
• PubChem CID: 4868363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28972006
• LogD (pH = 7.4): 1.1733106
• Log P: 1.3718868
• Molar Refractivity: 61.8131 cm^3
• Polarizability: 25.520683 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 205°C
• Hydrophobicity(logP): 1.868

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%